7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole

C38H20N4S — CID 126577828

IUPAC7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2nc3c(nc2c1)c1cc(-n2c4ccccc4c4cc5c(cc42)sc2ccccc25)cc2c4ccccc4n3c21
InChIInChI=1S/C38H20N4S/c1-6-14-31-22(9-1)25-19-26-24-11-3-8-16-34(24)43-35(26)20-33(25)41(31)21-17-27-23-10-2-7-15-32(23)42-37(27)28(18-21)36-38(42)40-30-13-5-4-12-29(30)39-36/h1-20H
InChIKeyHLRMUYMGORSEHB-UHFFFAOYSA-N
MW564.67 g/mol
LogP10.24
Rot. Bonds1

About 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole

7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 126577828) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole
PubChem CID126577828
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2nc3c(nc2c1)c1cc(-n2c4ccccc4c4cc5c(cc42)sc2ccccc25)cc2c4ccccc4n3c21
InChIInChI=1S/C38H20N4S/c1-6-14-31-22(9-1)25-19-26-24-11-3-8-16-34(24)43-35(26)20-33(25)41(31)21-17-27-23-10-2-7-15-32(23)42-37(27)28(18-21)36-38(42)40-30-13-5-4-12-29(30)39-36/h1-20H
InChIKeyHLRMUYMGORSEHB-UHFFFAOYSA-N
XLogP10.24
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole 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

17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
21-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577832
12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
CID 126577919
21-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577842
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
CID 129092535
9-phenyl-21-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 126577852
14-dibenzothiophen-2-yl-25-phenyl-1,3,10,25-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19,21,23,27-tetradecaene
CID 129274547
16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616201
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[2,3-b]carbazole
CID 154952453

Frequently Asked Questions

What is the IUPAC name of 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole (CID 126577828) is 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole is c1ccc2nc3c(nc2c1)c1cc(-n2c4ccccc4c4cc5c(cc42)sc2ccccc25)cc2c4ccccc4n3c21.
What is the InChIKey of 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is HLRMUYMGORSEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-6-14-31-22(9-1)25-19-26-24-11-3-8-16-34(24)43-35(26)20-33(25)41(31)21-17-27-23-10-2-7-15-32(23)42-37(27)28(18-21)36-38(42)40-30-13-5-4-12-29(30)39-36/h1-20H.
What are the key properties of 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole?
7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 564.67 g/mol, XLogP of 10.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 126577828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).