2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide

C45H32N2O4S2 — CID 138690722

IUPAC2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)C(C)(C)c1cc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)ccc1S2(=O)=O
InChIInChI=1S/C45H32N2O4S2/c1-45(2)36-21-25(26-19-34-30-7-5-6-8-38(30)47-43(34)35(20-26)31-17-18-52-44(31)47)9-15-41(36)53(48,49)42-16-10-27(22-37(42)45)46-39-13-11-28(50-3)23-32(39)33-24-29(51-4)12-14-40(33)46/h5-24H,1-4H3
InChIKeyROWRONRBEIIWFV-UHFFFAOYSA-N
MW728.90 g/mol
LogP11.15
Rot. Bonds4

About 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide

2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide (PubChem CID 138690722) has the molecular formula C45H32N2O4S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
PubChem CID138690722
Molecular FormulaC45H32N2O4S2
Molecular Weight728.90 g/mol
Exact Mass728.18
IUPAC Name2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)C(C)(C)c1cc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)ccc1S2(=O)=O
InChIInChI=1S/C45H32N2O4S2/c1-45(2)36-21-25(26-19-34-30-7-5-6-8-38(30)47-43(34)35(20-26)31-17-18-52-44(31)47)9-15-41(36)53(48,49)42-16-10-27(22-37(42)45)46-39-13-11-28(50-3)23-32(39)33-24-29(51-4)12-14-40(33)46/h5-24H,1-4H3
InChIKeyROWRONRBEIIWFV-UHFFFAOYSA-N
XLogP11.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?
The IUPAC name of 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide (CID 138690722) is 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide.
What is the SMILES notation for 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?
The canonical SMILES for 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)C(C)(C)c1cc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)ccc1S2(=O)=O.
What is the InChIKey of 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?
The InChIKey is ROWRONRBEIIWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O4S2/c1-45(2)36-21-25(26-19-34-30-7-5-6-8-38(30)47-43(34)35(20-26)31-17-18-52-44(31)47)9-15-41(36)53(48,49)42-16-10-27(22-37(42)45)46-39-13-11-28(50-3)23-32(39)33-24-29(51-4)12-14-40(33)46/h5-24H,1-4H3.
What are the key properties of 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?
2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide has a molecular weight of 728.90 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethoxycarbazol-9-yl)-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide is sourced from PubChem (CID 138690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).