3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

C45H37N5 — CID 159452208

IUPAC3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cn1
InChIInChI=1S/C45H37N5/c1-44(2,3)29-18-20-40-34(22-29)32-13-7-9-16-38(32)49(40)42-27-48-43(24-36(42)31-15-11-12-28(25-46)37(31)26-47)50-39-17-10-8-14-33(39)35-23-30(45(4,5)6)19-21-41(35)50/h7-24,27H,1-6H3
InChIKeyKQUIQYWTPCVHIY-UHFFFAOYSA-N
MW647.83 g/mol
LogP11.28
Rot. Bonds3

About 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 159452208) has the molecular formula C45H37N5 and a molecular weight of 647.83 g/mol. Its IUPAC name is 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID159452208
Molecular FormulaC45H37N5
Molecular Weight647.83 g/mol
Exact Mass647.30
IUPAC Name3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cn1
InChIInChI=1S/C45H37N5/c1-44(2,3)29-18-20-40-34(22-29)32-13-7-9-16-38(32)49(40)42-27-48-43(24-36(42)31-15-11-12-28(25-46)37(31)26-47)50-39-17-10-8-14-33(39)35-23-30(45(4,5)6)19-21-41(35)50/h7-24,27H,1-6H3
InChIKeyKQUIQYWTPCVHIY-UHFFFAOYSA-N
XLogP11.28
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759243
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
2-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544203
2-[2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546475
2-[2,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452400
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142452327
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
2-[9-[4-(4-cyanophenyl)-5-[2-(2-cyanophenyl)carbazol-9-yl]-2-pyridinyl]carbazol-2-yl]benzonitrile
CID 142452311
4-[5-[3-tert-butyl-6-[1-[9-[9-[6-(2-carbazol-9-ylcarbazol-9-yl)-4-(4-cyanophenyl)-3-pyridinyl]carbazol-2-yl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-2-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544352
2-[2,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153043769

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 159452208) is 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cn1.
What is the InChIKey of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is KQUIQYWTPCVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N5/c1-44(2,3)29-18-20-40-34(22-29)32-13-7-9-16-38(32)49(40)42-27-48-43(24-36(42)31-15-11-12-28(25-46)37(31)26-47)50-39-17-10-8-14-33(39)35-23-30(45(4,5)6)19-21-41(35)50/h7-24,27H,1-6H3.
What are the key properties of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 647.83 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 159452208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).