3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile

C55H34N4 — CID 139441874

IUPAC3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C55H34N4/c56-35-44-51(36-19-3-1-4-20-36)53(57-45-29-13-7-23-38(45)39-24-8-14-30-46(39)57)55(59-49-33-17-11-27-42(49)43-28-12-18-34-50(43)59)54(52(44)37-21-5-2-6-22-37)58-47-31-15-9-25-40(47)41-26-10-16-32-48(41)58/h1-34H
InChIKeyLKGWXVWRMCCHLL-UHFFFAOYSA-N
MW750.91 g/mol
LogP14.18
Rot. Bonds5

About 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile

3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile (PubChem CID 139441874) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile.

Molecular Properties

Compound Name3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
PubChem CID139441874
Molecular FormulaC55H34N4
Molecular Weight750.91 g/mol
Exact Mass750.28
IUPAC Name3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C55H34N4/c56-35-44-51(36-19-3-1-4-20-36)53(57-45-29-13-7-23-38(45)39-24-8-14-30-46(39)57)55(59-49-33-17-11-27-42(49)43-28-12-18-34-50(43)59)54(52(44)37-21-5-2-6-22-37)58-47-31-15-9-25-40(47)41-26-10-16-32-48(41)58/h1-34H
InChIKeyLKGWXVWRMCCHLL-UHFFFAOYSA-N
XLogP14.18
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile?
The IUPAC name of 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile (CID 139441874) is 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile.
What is the SMILES notation for 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile?
The canonical SMILES for 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1.
What is the InChIKey of 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile?
The InChIKey is LKGWXVWRMCCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c56-35-44-51(36-19-3-1-4-20-36)53(57-45-29-13-7-23-38(45)39-24-8-14-30-46(39)57)55(59-49-33-17-11-27-42(49)43-28-12-18-34-50(43)59)54(52(44)37-21-5-2-6-22-37)58-47-31-15-9-25-40(47)41-26-10-16-32-48(41)58/h1-34H.
What are the key properties of 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile?
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile has a molecular weight of 750.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile is sourced from PubChem (CID 139441874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).