3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C48H29N3S — CID 67952823

IUPAC3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5sc4c32)cc1
InChIInChI=1S/C48H29N3S/c1-2-12-30(13-3-1)51-45-26-22-31(49-41-18-8-4-14-33(41)34-15-5-9-19-42(34)49)28-39(45)37-24-25-38-40-29-32(23-27-46(40)52-48(38)47(37)51)50-43-20-10-6-16-35(43)36-17-7-11-21-44(36)50/h1-29H
InChIKeyICXPZVQAQTXJCZ-UHFFFAOYSA-N
MW679.85 g/mol
LogP13.35
Rot. Bonds3

About 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 67952823) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID67952823
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC Name3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5sc4c32)cc1
InChIInChI=1S/C48H29N3S/c1-2-12-30(13-3-1)51-45-26-22-31(49-41-18-8-4-14-33(41)34-15-5-9-19-42(34)49)28-39(45)37-24-25-38-40-29-32(23-27-46(40)52-48(38)47(37)51)50-43-20-10-6-16-35(43)36-17-7-11-21-44(36)50/h1-29H
InChIKeyICXPZVQAQTXJCZ-UHFFFAOYSA-N
XLogP13.35
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]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

12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
7-carbazol-9-yl-23-phenyl-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 118545733
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
9-(9-phenylcarbazol-3-yl)-24-thia-9-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 118503172
10-(9-phenylcarbazol-3-yl)thieno[2,3-a]carbazole
CID 123800166
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 157242347
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410

Frequently Asked Questions

What is the IUPAC name of 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 67952823) is 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5sc4c32)cc1.
What is the InChIKey of 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ICXPZVQAQTXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-2-12-30(13-3-1)51-45-26-22-31(49-41-18-8-4-14-33(41)34-15-5-9-19-42(34)49)28-39(45)37-24-25-38-40-29-32(23-27-46(40)52-48(38)47(37)51)50-43-20-10-6-16-35(43)36-17-7-11-21-44(36)50/h1-29H.
What are the key properties of 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 679.85 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 67952823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).