5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile

C62H39N5 — CID 139335376

IUPAC5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3cc4c(cc3c2)Cc2ccc(-n3c5ccc(N6c7ccccc7C7C=CC=CC76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc2C4)c1
InChIInChI=1S/C62H39N5/c63-36-38-25-39(37-64)27-43(26-38)40-17-18-41-29-46-32-47-33-48(20-19-42(47)30-45(46)31-44(41)28-40)65-61-23-21-49(66-57-13-5-1-9-51(57)52-10-2-6-14-58(52)66)34-55(61)56-35-50(22-24-62(56)65)67-59-15-7-3-11-53(59)54-12-4-8-16-60(54)67/h1-29,31,33-35,51,57H,30,32H2
InChIKeyUJNHNFXPIPISPO-UHFFFAOYSA-N
MW854.03 g/mol
LogP14.67
Rot. Bonds4

About 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile

5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 139335376) has the molecular formula C62H39N5 and a molecular weight of 854.03 g/mol. Its IUPAC name is 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
PubChem CID139335376
Molecular FormulaC62H39N5
Molecular Weight854.03 g/mol
Exact Mass853.32
IUPAC Name5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3cc4c(cc3c2)Cc2ccc(-n3c5ccc(N6c7ccccc7C7C=CC=CC76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc2C4)c1
InChIInChI=1S/C62H39N5/c63-36-38-25-39(37-64)27-43(26-38)40-17-18-41-29-46-32-47-33-48(20-19-42(47)30-45(46)31-44(41)28-40)65-61-23-21-49(66-57-13-5-1-9-51(57)52-10-2-6-14-58(52)66)34-55(61)56-35-50(22-24-62(56)65)67-59-15-7-3-11-53(59)54-12-4-8-16-60(54)67/h1-29,31,33-35,51,57H,30,32H2
InChIKeyUJNHNFXPIPISPO-UHFFFAOYSA-N
XLogP14.67
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.03
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292770
3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole
CID 139335356
9-[4-[5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2,6-dinaphthalen-2-ylpyrrolo[2,3-f]indol-1-yl]phenyl]carbazole
CID 70669587
5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
CID 71158640
9-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,12-dihydrotetracen-2-yl]carbazole
CID 139335327
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
5-(8-phenoxazin-10-yl-5,12-dihydrotetracen-2-yl)benzene-1,3-dicarbonitrile
CID 139335324
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955

Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile (CID 139335376) is 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3cc4c(cc3c2)Cc2ccc(-n3c5ccc(N6c7ccccc7C7C=CC=CC76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)cc2C4)c1.
What is the InChIKey of 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is UJNHNFXPIPISPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5/c63-36-38-25-39(37-64)27-43(26-38)40-17-18-41-29-46-32-47-33-48(20-19-42(47)30-45(46)31-44(41)28-40)65-61-23-21-49(66-57-13-5-1-9-51(57)52-10-2-6-14-58(52)66)34-55(61)56-35-50(22-24-62(56)65)67-59-15-7-3-11-53(59)54-12-4-8-16-60(54)67/h1-29,31,33-35,51,57H,30,32H2.
What are the key properties of 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile?
5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 854.03 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139335376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).