2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C54H30N4S — CID 157142217

IUPAC2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)cc4)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C54H30N4S/c1-2-12-33-29-35(22-21-31(33)11-1)49-53-50(41-16-6-10-20-46(41)59-53)56-54(55-49)32-23-26-36(27-24-32)57-43-17-7-3-13-37(43)39-28-25-34-30-42-38-14-4-8-18-44(38)58-45-19-9-5-15-40(45)48(52(42)58)47(34)51(39)57/h1-30H
InChIKeyAKHWFDDZTQZTEV-UHFFFAOYSA-N
MW766.93 g/mol
LogP14.73
Rot. Bonds3

About 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157142217) has the molecular formula C54H30N4S and a molecular weight of 766.93 g/mol. Its IUPAC name is 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID157142217
Molecular FormulaC54H30N4S
Molecular Weight766.93 g/mol
Exact Mass766.22
IUPAC Name2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)cc4)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C54H30N4S/c1-2-12-33-29-35(22-21-31(33)11-1)49-53-50(41-16-6-10-20-46(41)59-53)56-54(55-49)32-23-26-36(27-24-32)57-43-17-7-3-13-37(43)39-28-25-34-30-42-38-14-4-8-18-44(38)58-45-19-9-5-15-40(45)48(52(42)58)47(34)51(39)57/h1-30H
InChIKeyAKHWFDDZTQZTEV-UHFFFAOYSA-N
XLogP14.73
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159812104
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
2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 137421836
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
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
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
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-naphthalen-2-yl-2-(5-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 138708684
2-(7-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 149384454
15-methyl-24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,20,22-decaene
CID 145349148

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 157142217) is 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)cc4)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AKHWFDDZTQZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S/c1-2-12-33-29-35(22-21-31(33)11-1)49-53-50(41-16-6-10-20-46(41)59-53)56-54(55-49)32-23-26-36(27-24-32)57-43-17-7-3-13-37(43)39-28-25-34-30-42-38-14-4-8-18-44(38)58-45-19-9-5-15-40(45)48(52(42)58)47(34)51(39)57/h1-30H.
What are the key properties of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 766.93 g/mol, XLogP of 14.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157142217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).