2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile

C72H42N6 — CID 155417355

IUPAC2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3c(c4ccccc42)-c2ccccc2CC3)c(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccccc3c3c4ccccc4ccc32)c1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C72H42N6/c73-41-55-69(75-57-29-13-9-25-51(57)65-47-21-5-1-17-43(47)33-37-61(65)75)70(76-58-30-14-10-26-52(58)66-48-22-6-2-18-44(48)34-38-62(66)76)56(42-74)72(78-60-32-16-12-28-54(60)68-50-24-8-4-20-46(50)36-40-64(68)78)71(55)77-59-31-15-11-27-53(59)67-49-23-7-3-19-45(49)35-39-63(67)77/h1-35,37-39H,36,40H2
InChIKeyPJOVNXGRCSZPGW-UHFFFAOYSA-N
MW991.17 g/mol
LogP17.89
Rot. Bonds4

About 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile

2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile (PubChem CID 155417355) has the molecular formula C72H42N6 and a molecular weight of 991.17 g/mol. Its IUPAC name is 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
PubChem CID155417355
Molecular FormulaC72H42N6
Molecular Weight991.17 g/mol
Exact Mass990.35
IUPAC Name2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3c(c4ccccc42)-c2ccccc2CC3)c(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccccc3c3c4ccccc4ccc32)c1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C72H42N6/c73-41-55-69(75-57-29-13-9-25-51(57)65-47-21-5-1-17-43(47)33-37-61(65)75)70(76-58-30-14-10-26-52(58)66-48-22-6-2-18-44(48)34-38-62(66)76)56(42-74)72(78-60-32-16-12-28-54(60)68-50-24-8-4-20-46(50)36-40-64(68)78)71(55)77-59-31-15-11-27-53(59)67-49-23-7-3-19-45(49)35-39-63(67)77/h1-35,37-39H,36,40H2
InChIKeyPJOVNXGRCSZPGW-UHFFFAOYSA-N
XLogP17.89
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.17
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2,5-bis(benzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
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2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166566845
12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
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4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
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4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile
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2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-[3-[7-(2-carbazol-9-yl-3,4-dicyanophenyl)benzo[c]carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 155450666
4,5,6-tri(carbazol-9-yl)-2-[4-[9-(2-carbazol-9-yl-4,5-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 130193086
2-benzo[c]carbazol-7-yl-3-[3-[7-(5-benzo[c]carbazol-7-yl-2,4-dicyanophenyl)benzo[c]carbazol-10-yl]benzo[c]carbazol-7-yl]benzene-1,4-dicarbonitrile
CID 155449841
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile (CID 155417355) is 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3c(c4ccccc42)-c2ccccc2CC3)c(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)c(-n2c3ccccc3c3c4ccccc4ccc32)c1-n1c2ccccc2c2c3ccccc3ccc21.
What is the InChIKey of 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The InChIKey is PJOVNXGRCSZPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N6/c73-41-55-69(75-57-29-13-9-25-51(57)65-47-21-5-1-17-43(47)33-37-61(65)75)70(76-58-30-14-10-26-52(58)66-48-22-6-2-18-44(48)34-38-62(66)76)56(42-74)72(78-60-32-16-12-28-54(60)68-50-24-8-4-20-46(50)36-40-64(68)78)71(55)77-59-31-15-11-27-53(59)67-49-23-7-3-19-45(49)35-39-63(67)77/h1-35,37-39H,36,40H2.
What are the key properties of 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?
2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile has a molecular weight of 991.17 g/mol, XLogP of 17.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 155417355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).