2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile

C44H29N3S — CID 126597100

IUPAC2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
SMILESCC12C=CC=CC1N(c1c(C#N)cccc1-c1ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c1)c1ccccc12
InChIInChI=1S/C44H29N3S/c1-44-25-10-9-20-40(44)47(38-19-8-6-17-36(38)44)41-29(27-45)12-11-16-31(41)28-21-24-39-35(26-28)34-23-22-33-32-15-5-7-18-37(32)46(42(33)43(34)48-39)30-13-3-2-4-14-30/h2-26,40H,1H3
InChIKeyUZAGYARJEONJIN-UHFFFAOYSA-N
MW631.80 g/mol
LogP11.59
Rot. Bonds3

About 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile

2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile (PubChem CID 126597100) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile.

Molecular Properties

Compound Name2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
PubChem CID126597100
Molecular FormulaC44H29N3S
Molecular Weight631.80 g/mol
Exact Mass631.21
IUPAC Name2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
SMILESCC12C=CC=CC1N(c1c(C#N)cccc1-c1ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c1)c1ccccc12
InChIInChI=1S/C44H29N3S/c1-44-25-10-9-20-40(44)47(38-19-8-6-17-36(38)44)41-29(27-45)12-11-16-31(41)28-21-24-39-35(26-28)34-23-22-33-32-15-5-7-18-37(32)46(42(33)43(34)48-39)30-13-3-2-4-14-30/h2-26,40H,1H3
InChIKeyUZAGYARJEONJIN-UHFFFAOYSA-N
XLogP11.59
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 126596714
16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile
CID 126596796
9-[3-(4b-methyl-8aH-carbazol-9-yl)-5-carbazol-9-ylphenyl]carbazole
CID 91518473
3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597099
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
9-[2-cyano-6-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaen-7-yl)phenyl]-4a-methyl-9aH-carbazole-3-carbonitrile
CID 126596814
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 139565913
2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
CID 126582573
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The IUPAC name of 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile (CID 126597100) is 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile.
What is the SMILES notation for 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The canonical SMILES for 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile is CC12C=CC=CC1N(c1c(C#N)cccc1-c1ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c1)c1ccccc12.
What is the InChIKey of 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
The InChIKey is UZAGYARJEONJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c1-44-25-10-9-20-40(44)47(38-19-8-6-17-36(38)44)41-29(27-45)12-11-16-31(41)28-21-24-39-35(26-28)34-23-22-33-32-15-5-7-18-37(32)46(42(33)43(34)48-39)30-13-3-2-4-14-30/h2-26,40H,1H3.
What are the key properties of 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile?
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile has a molecular weight of 631.80 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile is sourced from PubChem (CID 126597100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).