2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine

C51H31N3S — CID 146392122

IUPAC2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)38-28-27-34(30-43(38)51)48-47-40-23-11-14-26-46(40)55-49(47)53-50(52-48)54-44-25-13-10-22-39(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-31H
InChIKeyWCLMOGLOIXYOGP-UHFFFAOYSA-N
MW717.90 g/mol
LogP13.12
Rot. Bonds4

About 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 146392122) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID146392122
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)38-28-27-34(30-43(38)51)48-47-40-23-11-14-26-46(40)55-49(47)53-50(52-48)54-44-25-13-10-22-39(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-31H
InChIKeyWCLMOGLOIXYOGP-UHFFFAOYSA-N
XLogP13.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-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

2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;5-[4-(9,9-diphenylfluoren-3-yl)-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 159767383
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
5-[9,9-dimethyl-4-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 146392109
22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 146392122) is 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WCLMOGLOIXYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)38-28-27-34(30-43(38)51)48-47-40-23-11-14-26-46(40)55-49(47)53-50(52-48)54-44-25-13-10-22-39(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-31H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 717.90 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 146392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).