4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine

C54H29N5S — CID 130259445

IUPAC4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c2c2ccccc2n1-c1nc(-n2c3ccccc3c3c4c5ccccc5n5c6c7ccccc7ccc6c(cc32)c45)nc2c1sc1ccccc12
InChIInChI=1S/C54H29N5S/c1-3-15-32-30(13-1)26-28-43-46(32)35-17-5-9-21-40(35)57(43)53-52-49(38-20-8-12-24-45(38)60-52)55-54(56-53)58-41-22-10-6-18-36(41)47-44(58)29-39-34-27-25-31-14-2-4-16-33(31)50(34)59-42-23-11-7-19-37(42)48(47)51(39)59/h1-29H
InChIKeyHVZLJPRODKLXGZ-UHFFFAOYSA-N
MW779.93 g/mol
LogP14.50
Rot. Bonds2

About 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine

4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130259445) has the molecular formula C54H29N5S and a molecular weight of 779.93 g/mol. Its IUPAC name is 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130259445
Molecular FormulaC54H29N5S
Molecular Weight779.93 g/mol
Exact Mass779.21
IUPAC Name4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c2c2ccccc2n1-c1nc(-n2c3ccccc3c3c4c5ccccc5n5c6c7ccccc7ccc6c(cc32)c45)nc2c1sc1ccccc12
InChIInChI=1S/C54H29N5S/c1-3-15-32-30(13-1)26-28-43-46(32)35-17-5-9-21-40(35)57(43)53-52-49(38-20-8-12-24-45(38)60-52)55-54(56-53)58-41-22-10-6-18-36(41)47-44(58)29-39-34-27-25-31-14-2-4-16-33(31)50(34)59-42-23-11-7-19-37(42)48(47)51(39)59/h1-29H
InChIKeyHVZLJPRODKLXGZ-UHFFFAOYSA-N
XLogP14.50
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
2-benzo[c]carbazol-7-yl-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)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(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)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-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)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
CID 159196596
4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258230
4-carbazol-9-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259201
2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160630171
2-benzo[c]carbazol-7-yl-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)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258335
8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266003
4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 138708681
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138708812
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-benzo[c]carbazol-7-yl-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)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine
CID 157103090

Frequently Asked Questions

What is the IUPAC name of 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine (CID 130259445) is 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c2c2ccccc2n1-c1nc(-n2c3ccccc3c3c4c5ccccc5n5c6c7ccccc7ccc6c(cc32)c45)nc2c1sc1ccccc12.
What is the InChIKey of 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HVZLJPRODKLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N5S/c1-3-15-32-30(13-1)26-28-43-46(32)35-17-5-9-21-40(35)57(43)53-52-49(38-20-8-12-24-45(38)60-52)55-54(56-53)58-41-22-10-6-18-36(41)47-44(58)29-39-34-27-25-31-14-2-4-16-33(31)50(34)59-42-23-11-7-19-37(42)48(47)51(39)59/h1-29H.
What are the key properties of 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine?
4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 779.93 g/mol, XLogP of 14.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[c]carbazol-7-yl-2-(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)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130259445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).