4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile

C70H41N5 — CID 163759415

IUPAC4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(CC2c3ccccc3-c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C70H41N5/c71-40-59-58(39-57-49-24-8-7-23-48(49)54-36-33-42-17-1-4-20-45(42)65(54)57)69(74-63-31-15-11-27-52(63)55-37-34-43-18-2-5-21-46(43)66(55)74)70(60(41-72)68(59)73-61-29-13-9-25-50(61)51-26-10-14-30-62(51)73)75-64-32-16-12-28-53(64)56-38-35-44-19-3-6-22-47(44)67(56)75/h1-38,57H,39H2
InChIKeyLWXFYXOBAKGNRU-UHFFFAOYSA-N
MW952.13 g/mol
LogP17.54
Rot. Bonds5

About 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile

4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile (PubChem CID 163759415) has the molecular formula C70H41N5 and a molecular weight of 952.13 g/mol. Its IUPAC name is 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
PubChem CID163759415
Molecular FormulaC70H41N5
Molecular Weight952.13 g/mol
Exact Mass951.34
IUPAC Name4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(CC2c3ccccc3-c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C70H41N5/c71-40-59-58(39-57-49-24-8-7-23-48(49)54-36-33-42-17-1-4-20-45(42)65(54)57)69(74-63-31-15-11-27-52(63)55-37-34-43-18-2-5-21-46(43)66(55)74)70(60(41-72)68(59)73-61-29-13-9-25-50(61)51-26-10-14-30-62(51)73)75-64-32-16-12-28-53(64)56-38-35-44-19-3-6-22-47(44)67(56)75/h1-38,57H,39H2
InChIKeyLWXFYXOBAKGNRU-UHFFFAOYSA-N
XLogP17.54
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.13
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
CID 121303127
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
3-(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)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
CID 167175543
2,4,5-tri(carbazol-9-yl)-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166855757
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
CID 164819632
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282558
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile (CID 163759415) is 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile is N#Cc1c(CC2c3ccccc3-c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile?
The InChIKey is LWXFYXOBAKGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N5/c71-40-59-58(39-57-49-24-8-7-23-48(49)54-36-33-42-17-1-4-20-45(42)65(54)57)69(74-63-31-15-11-27-52(63)55-37-34-43-18-2-5-21-46(43)66(55)74)70(60(41-72)68(59)73-61-29-13-9-25-50(61)51-26-10-14-30-62(51)73)75-64-32-16-12-28-53(64)56-38-35-44-19-3-6-22-47(44)67(56)75/h1-38,57H,39H2.
What are the key properties of 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile?
4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile has a molecular weight of 952.13 g/mol, XLogP of 17.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 163759415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).