2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C100H54N8S2 — CID 130261002

IUPAC2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6cc(-c7cccc(-c8ccc(-c9nc(-c%10ccc(-n%11c%12cc%13ccccc%13cc%12c%12c%13c%14ccccc%14n%14c%15ccccc%15c(cc%12%11)c%13%14)cc%10)nc%10c9sc9ccccc9%10)cc8)c7)ccc6n6c7ccccc7c(cc43)c56)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C100H54N8S2/c1-2-19-57(20-3-1)99-103-93-71-31-12-17-36-86(71)110-97(93)100(104-99)108-82-52-64-24-7-5-22-62(64)49-76(82)88-84(108)54-73-68-28-9-14-33-78(68)107-80-46-43-65(50-74(80)90(88)95(73)107)60-26-18-25-59(47-60)55-37-39-56(40-38-55)91-96-92(70-30-11-16-35-85(70)109-96)102-98(101-91)58-41-44-66(45-42-58)105-81-51-63-23-6-4-21-61(63)48-75(81)87-83(105)53-72-67-27-8-13-32-77(67)106-79-34-15-10-29-69(79)89(87)94(72)106/h1-54H
InChIKeyPSTFXQGIFFOPND-UHFFFAOYSA-N
MW1431.72 g/mol
LogP27.14
Rot. Bonds7

About 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130261002) has the molecular formula C100H54N8S2 and a molecular weight of 1431.72 g/mol. Its IUPAC name is 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130261002
Molecular FormulaC100H54N8S2
Molecular Weight1431.72 g/mol
Exact Mass1430.39
IUPAC Name2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6cc(-c7cccc(-c8ccc(-c9nc(-c%10ccc(-n%11c%12cc%13ccccc%13cc%12c%12c%13c%14ccccc%14n%14c%15ccccc%15c(cc%12%11)c%13%14)cc%10)nc%10c9sc9ccccc9%10)cc8)c7)ccc6n6c7ccccc7c(cc43)c56)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C100H54N8S2/c1-2-19-57(20-3-1)99-103-93-71-31-12-17-36-86(71)110-97(93)100(104-99)108-82-52-64-24-7-5-22-62(64)49-76(82)88-84(108)54-73-68-28-9-14-33-78(68)107-80-46-43-65(50-74(80)90(88)95(73)107)60-26-18-25-59(47-60)55-37-39-56(40-38-55)91-96-92(70-30-11-16-35-85(70)109-96)102-98(101-91)58-41-44-66(45-42-58)105-81-51-63-23-6-4-21-61(63)48-75(81)87-83(105)53-72-67-27-8-13-32-77(67)106-79-34-15-10-29-69(79)89(87)94(72)106/h1-54H
InChIKeyPSTFXQGIFFOPND-UHFFFAOYSA-N
XLogP27.14
TPSA70.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001431.72
LogP ≤ 527.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158058435
4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162044654
2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157118454
2-[4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130258135
4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160930552
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158799010
4-[4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157212124
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158183916
2-(4,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130259543
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138752451
4-phenyl-2-(4-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258348

Frequently Asked Questions

What is the IUPAC name of 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 130261002) is 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6cc(-c7cccc(-c8ccc(-c9nc(-c%10ccc(-n%11c%12cc%13ccccc%13cc%12c%12c%13c%14ccccc%14n%14c%15ccccc%15c(cc%12%11)c%13%14)cc%10)nc%10c9sc9ccccc9%10)cc8)c7)ccc6n6c7ccccc7c(cc43)c56)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PSTFXQGIFFOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H54N8S2/c1-2-19-57(20-3-1)99-103-93-71-31-12-17-36-86(71)110-97(93)100(104-99)108-82-52-64-24-7-5-22-62(64)49-76(82)88-84(108)54-73-68-28-9-14-33-78(68)107-80-46-43-65(50-74(80)90(88)95(73)107)60-26-18-25-59(47-60)55-37-39-56(40-38-55)91-96-92(70-30-11-16-35-85(70)109-96)102-98(101-91)58-41-44-66(45-42-58)105-81-51-63-23-6-4-21-61(63)48-75(81)87-83(105)53-72-67-27-8-13-32-77(67)106-79-34-15-10-29-69(79)89(87)94(72)106/h1-54H.
What are the key properties of 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1431.72 g/mol, XLogP of 27.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)phenyl]-4-[4-[3-[13-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130261002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).