2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine

C51H35N3S — CID 166945456

IUPAC2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=CC(C2=Nc3sc4ccccc4c3NC2n2c3ccccc3c3cc4ccccc4cc32)CC2=C1C(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C51H35N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)40-30-34(27-28-43(40)51)47-49(52-48-39-23-11-14-26-46(39)55-50(48)53-47)54-44-25-13-10-22-38(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-29,31,34,49,52H,30H2
InChIKeyVLRDCXVQCYPADS-UHFFFAOYSA-N
MW721.93 g/mol
LogP13.24
Rot. Bonds4

About 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine

2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 166945456) has the molecular formula C51H35N3S and a molecular weight of 721.93 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
PubChem CID166945456
Molecular FormulaC51H35N3S
Molecular Weight721.93 g/mol
Exact Mass721.26
IUPAC Name2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=CC(C2=Nc3sc4ccccc4c3NC2n2c3ccccc3c3cc4ccccc4cc32)CC2=C1C(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C51H35N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)40-30-34(27-28-43(40)51)47-49(52-48-39-23-11-14-26-46(39)55-50(48)53-47)54-44-25-13-10-22-38(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-29,31,34,49,52H,30H2
InChIKeyVLRDCXVQCYPADS-UHFFFAOYSA-N
XLogP13.24
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 166945452
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 146182007
3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 163480485
5-[2-(9,9-dimethylfluoren-3-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146185210
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
N-(4-carbazol-9-ylphenyl)-3-methyl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene]-1'-amine
CID 144995205
2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 166867482
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
5-(2-dibenzothiophen-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)benzo[b]carbazole
CID 137433801
5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
CID 166945412

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine (CID 166945456) is 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine is C1=CC(C2=Nc3sc4ccccc4c3NC2n2c3ccccc3c3cc4ccccc4cc32)CC2=C1C(c1ccccc1)(c1ccccc1)c1ccccc12.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is VLRDCXVQCYPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)42-24-12-9-21-37(42)40-30-34(27-28-43(40)51)47-49(52-48-39-23-11-14-26-46(39)55-50(48)53-47)54-44-25-13-10-22-38(44)41-29-32-15-7-8-16-33(32)31-45(41)54/h1-29,31,34,49,52H,30H2.
What are the key properties of 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 721.93 g/mol, XLogP of 13.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 166945456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).