2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile

C43H26N4S — CID 137433460

IUPAC2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(C2N=C(c3ccc4ccccc4c3)Nc3c2sc2ccccc32)ccc1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C43H26N4S/c44-25-32-22-30(19-20-36(32)47-37-15-7-5-13-33(37)35-23-28-11-3-4-12-29(28)24-38(35)47)40-42-41(34-14-6-8-16-39(34)48-42)46-43(45-40)31-18-17-26-9-1-2-10-27(26)21-31/h1-24,40H,(H,45,46)
InChIKeyDOHFVDIFIIKGCJ-UHFFFAOYSA-N
MW630.78 g/mol
LogP11.14
Rot. Bonds3

About 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile

2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile (PubChem CID 137433460) has the molecular formula C43H26N4S and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile
PubChem CID137433460
Molecular FormulaC43H26N4S
Molecular Weight630.78 g/mol
Exact Mass630.19
IUPAC Name2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(C2N=C(c3ccc4ccccc4c3)Nc3c2sc2ccccc32)ccc1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C43H26N4S/c44-25-32-22-30(19-20-36(32)47-37-15-7-5-13-33(37)35-23-28-11-3-4-12-29(28)24-38(35)47)40-42-41(34-14-6-8-16-39(34)48-42)46-43(45-40)31-18-17-26-9-1-2-10-27(26)21-31/h1-24,40H,(H,45,46)
InChIKeyDOHFVDIFIIKGCJ-UHFFFAOYSA-N
XLogP11.14
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 166867482
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
5-[2-dibenzothiophen-3-yl-4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475053
5-[5-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146621153
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
5-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603713
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 137433590
4-benzo[b]carbazol-5-yl-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121329133
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474859
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
5-[1-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[b]carbazole
CID 166916820

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile?
The IUPAC name of 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile (CID 137433460) is 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile is N#Cc1cc(C2N=C(c3ccc4ccccc4c3)Nc3c2sc2ccccc32)ccc1-n1c2ccccc2c2cc3ccccc3cc21.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile?
The InChIKey is DOHFVDIFIIKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4S/c44-25-32-22-30(19-20-36(32)47-37-15-7-5-13-33(37)35-23-28-11-3-4-12-29(28)24-38(35)47)40-42-41(34-14-6-8-16-39(34)48-42)46-43(45-40)31-18-17-26-9-1-2-10-27(26)21-31/h1-24,40H,(H,45,46).
What are the key properties of 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile?
2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile has a molecular weight of 630.78 g/mol, XLogP of 11.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 137433460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).