2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile

C30H28N6 — CID 58954246

IUPAC2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c(C(C)(C)C)nc3ccccc32)cc1-n1c(C(C)(C)C)nc2ccccc21
InChIInChI=1S/C30H28N6/c1-29(2,3)27-33-20-12-8-10-14-23(20)35(27)25-17-26(22(32-7)16-19(25)18-31)36-24-15-11-9-13-21(24)34-28(36)30(4,5)6/h8-17H,1-6H3
InChIKeyWAMYDKGMICIADF-UHFFFAOYSA-N
MW472.60 g/mol
LogP7.38
Rot. Bonds2

About 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile

2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile (PubChem CID 58954246) has the molecular formula C30H28N6 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile
PubChem CID58954246
Molecular FormulaC30H28N6
Molecular Weight472.60 g/mol
Exact Mass472.24
IUPAC Name2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c(C(C)(C)C)nc3ccccc32)cc1-n1c(C(C)(C)C)nc2ccccc21
InChIInChI=1S/C30H28N6/c1-29(2,3)27-33-20-12-8-10-14-23(20)35(27)25-17-26(22(32-7)16-19(25)18-31)36-24-15-11-9-13-21(24)34-28(36)30(4,5)6/h8-17H,1-6H3
InChIKeyWAMYDKGMICIADF-UHFFFAOYSA-N
XLogP7.38
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
2,4-bis(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)-5-isocyanobenzonitrile
CID 153462249
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 153462165
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462263
2,5-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-isocyanobenzonitrile
CID 123455074
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile?
The IUPAC name of 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile (CID 58954246) is 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile.
What is the SMILES notation for 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile?
The canonical SMILES for 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c(C(C)(C)C)nc3ccccc32)cc1-n1c(C(C)(C)C)nc2ccccc21.
What is the InChIKey of 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile?
The InChIKey is WAMYDKGMICIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6/c1-29(2,3)27-33-20-12-8-10-14-23(20)35(27)25-17-26(22(32-7)16-19(25)18-31)36-24-15-11-9-13-21(24)34-28(36)30(4,5)6/h8-17H,1-6H3.
What are the key properties of 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile?
2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile has a molecular weight of 472.60 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-tert-butylbenzimidazol-1-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 58954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).