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

C45H29N3S2 — CID 126596814

IUPAC9-[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
SMILESCC12C=C(C#N)C=CC1N(c1c(C#N)cccc1C1C=Cc3sc4c(ccc5c6cc(-c7ccccc7)ccc6sc54)c3C1)c1ccccc12
InChIInChI=1S/C45H29N3S2/c1-45-24-27(25-46)14-21-41(45)48(38-13-6-5-12-37(38)45)42-31(26-47)10-7-11-32(42)30-16-20-40-36(23-30)34-18-17-33-35-22-29(28-8-3-2-4-9-28)15-19-39(35)49-43(33)44(34)50-40/h2-22,24,30,41H,23H2,1H3
InChIKeyZTPVNFYODNWVFD-UHFFFAOYSA-N
MW675.88 g/mol
LogP11.96
Rot. Bonds3

About 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

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 (PubChem CID 126596814) has the molecular formula C45H29N3S2 and a molecular weight of 675.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID126596814
Molecular FormulaC45H29N3S2
Molecular Weight675.88 g/mol
Exact Mass675.18
IUPAC Name9-[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
SMILESCC12C=C(C#N)C=CC1N(c1c(C#N)cccc1C1C=Cc3sc4c(ccc5c6cc(-c7ccccc7)ccc6sc54)c3C1)c1ccccc12
InChIInChI=1S/C45H29N3S2/c1-45-24-27(25-46)14-21-41(45)48(38-13-6-5-12-37(38)45)42-31(26-47)10-7-11-32(42)30-16-20-40-36(23-30)34-18-17-33-35-22-29(28-8-3-2-4-9-28)15-19-39(35)49-43(33)44(34)50-40/h2-22,24,30,41H,23H2,1H3
InChIKeyZTPVNFYODNWVFD-UHFFFAOYSA-N
XLogP11.96
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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CID 126597100
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CID 126596796
1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
CID 155131504
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile
CID 170003402
2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole
CID 118534510
9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
CID 155085697
2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
CID 148734758
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 163602299
9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile
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2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine
CID 158875280
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12C=C(C#N)C=CC1N(c1c(C#N)cccc1C1C=Cc3sc4c(ccc5c6cc(-c7ccccc7)ccc6sc54)c3C1)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is ZTPVNFYODNWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S2/c1-45-24-27(25-46)14-21-41(45)48(38-13-6-5-12-37(38)45)42-31(26-47)10-7-11-32(42)30-16-20-40-36(23-30)34-18-17-33-35-22-29(28-8-3-2-4-9-28)15-19-39(35)49-43(33)44(34)50-40/h2-22,24,30,41H,23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 675.88 g/mol, XLogP of 11.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126596814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).