8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile

C46H34N6 — CID 167280503

IUPAC8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile
SMILESCC1C=Cc2c(n(C3C=CC=CC3c3cccc(C#N)c3-c3cccc(N4c5ccc(C#N)cc5C5C=CC=CC4N5)c3C#N)c3ccccc23)C1
InChIInChI=1S/C46H34N6/c1-29-20-22-34-32-11-2-5-16-40(32)51(44(34)24-29)41-17-6-3-12-33(41)35-13-8-10-31(27-48)46(35)36-14-9-18-42(38(36)28-49)52-43-23-21-30(26-47)25-37(43)39-15-4-7-19-45(52)50-39/h2-23,25,29,33,39,41,45,50H,24H2,1H3
InChIKeyGGAPPQJSZOHUKW-UHFFFAOYSA-N
MW670.82 g/mol
LogP9.81
Rot. Bonds4

About 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile

8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile (PubChem CID 167280503) has the molecular formula C46H34N6 and a molecular weight of 670.82 g/mol. Its IUPAC name is 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile.

Molecular Properties

Compound Name8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile
PubChem CID167280503
Molecular FormulaC46H34N6
Molecular Weight670.82 g/mol
Exact Mass670.28
IUPAC Name8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile
SMILESCC1C=Cc2c(n(C3C=CC=CC3c3cccc(C#N)c3-c3cccc(N4c5ccc(C#N)cc5C5C=CC=CC4N5)c3C#N)c3ccccc23)C1
InChIInChI=1S/C46H34N6/c1-29-20-22-34-32-11-2-5-16-40(32)51(44(34)24-29)41-17-6-3-12-33(41)35-13-8-10-31(27-48)46(35)36-14-9-18-42(38(36)28-49)52-43-23-21-30(26-47)25-37(43)39-15-4-7-19-45(52)50-39/h2-23,25,29,33,39,41,45,50H,24H2,1H3
InChIKeyGGAPPQJSZOHUKW-UHFFFAOYSA-N
XLogP9.81
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile with MolForge

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Related Compounds

9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
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-[3-[6-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-2-carbazol-9-yl-6-methyl-2,5-dihydro-1H-pyridin-4-yl]phenyl]benzonitrile
CID 165083634
3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
CID 167280289
2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
CID 126596614
3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
CID 126596377
9-[2-[2-(3-carbazol-9-yl-4-methylcyclohexa-1,5-dien-1-yl)-3-cyanophenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155085964
3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 155299843
4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile
CID 155085800
8-[2-[9-(2-cyanophenyl)-3,4-dihydrocarbazol-2-yl]phenyl]-9-phenyl-8,8a-dihydrocarbazole-3-carbonitrile
CID 146181909
3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 167280840

Frequently Asked Questions

What is the IUPAC name of 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile?
The IUPAC name of 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile (CID 167280503) is 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile.
What is the SMILES notation for 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile?
The canonical SMILES for 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile is CC1C=Cc2c(n(C3C=CC=CC3c3cccc(C#N)c3-c3cccc(N4c5ccc(C#N)cc5C5C=CC=CC4N5)c3C#N)c3ccccc23)C1.
What is the InChIKey of 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile?
The InChIKey is GGAPPQJSZOHUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6/c1-29-20-22-34-32-11-2-5-16-40(32)51(44(34)24-29)41-17-6-3-12-33(41)35-13-8-10-31(27-48)46(35)36-14-9-18-42(38(36)28-49)52-43-23-21-30(26-47)25-37(43)39-15-4-7-19-45(52)50-39/h2-23,25,29,33,39,41,45,50H,24H2,1H3.
What are the key properties of 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile?
8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile has a molecular weight of 670.82 g/mol, XLogP of 9.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-cyano-3-[2-cyano-6-[6-(2-methyl-1,2-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-8,14-diazatricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10,12-pentaene-4-carbonitrile is sourced from PubChem (CID 167280503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).