8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene

C56H30N4OS — CID 134436864

IUPAC8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)oc5c6ccc6ccc7c(c8cccc9c%10ccccc%10n7c98)c65)ccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C56H30N4OS/c1-2-11-32(12-3-1)55-57-51-40-15-6-9-20-48(40)62-54(51)56(58-55)60-44-19-8-5-14-36(44)42-29-33(24-27-45(42)60)34-22-25-37-39-26-21-31-23-28-46-50(49(31)53(39)61-47(37)30-34)41-17-10-16-38-35-13-4-7-18-43(35)59(46)52(38)41/h1-30H
InChIKeyIKLDSEPNMMYZGD-UHFFFAOYSA-N
MW806.95 g/mol
LogP15.48
Rot. Bonds3

About 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene

8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene (PubChem CID 134436864) has the molecular formula C56H30N4OS and a molecular weight of 806.95 g/mol. Its IUPAC name is 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene
PubChem CID134436864
Molecular FormulaC56H30N4OS
Molecular Weight806.95 g/mol
Exact Mass806.21
IUPAC Name8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)oc5c6ccc6ccc7c(c8cccc9c%10ccccc%10n7c98)c65)ccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C56H30N4OS/c1-2-11-32(12-3-1)55-57-51-40-15-6-9-20-48(40)62-54(51)56(58-55)60-44-19-8-5-14-36(44)42-29-33(24-27-45(42)60)34-22-25-37-39-26-21-31-23-28-46-50(49(31)53(39)61-47(37)30-34)41-17-10-16-38-35-13-4-7-18-43(35)59(46)52(38)41/h1-30H
InChIKeyIKLDSEPNMMYZGD-UHFFFAOYSA-N
XLogP15.48
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 122634800
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158473229
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596
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
2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 154936937
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-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
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
4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501348

Frequently Asked Questions

What is the IUPAC name of 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene (CID 134436864) is 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)oc5c6ccc6ccc7c(c8cccc9c%10ccccc%10n7c98)c65)ccc43)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is IKLDSEPNMMYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4OS/c1-2-11-32(12-3-1)55-57-51-40-15-6-9-20-48(40)62-54(51)56(58-55)60-44-19-8-5-14-36(44)42-29-33(24-27-45(42)60)34-22-25-37-39-26-21-31-23-28-46-50(49(31)53(39)61-47(37)30-34)41-17-10-16-38-35-13-4-7-18-43(35)59(46)52(38)41/h1-30H.
What are the key properties of 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene?
8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 806.95 g/mol, XLogP of 15.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 134436864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).