9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine

C39H31N5 — CID 155636182

IUPAC9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
SMILES[C-]#[N+]c1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C39H31N5/c1-39(2,3)28-19-21-42-38(24-28)44-36-16-9-8-14-33(36)34-18-17-31(26-37(34)44)43(30-12-6-5-7-13-30)32-23-27(22-29(25-32)40-4)35-15-10-11-20-41-35/h5-26H,1-3H3
InChIKeyADRGUHOCYZLLCY-UHFFFAOYSA-N
MW569.71 g/mol
LogP10.56
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine

9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine (PubChem CID 155636182) has the molecular formula C39H31N5 and a molecular weight of 569.71 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
PubChem CID155636182
Molecular FormulaC39H31N5
Molecular Weight569.71 g/mol
Exact Mass569.26
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
SMILES[C-]#[N+]c1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C39H31N5/c1-39(2,3)28-19-21-42-38(24-28)44-36-16-9-8-14-33(36)34-18-17-31(26-37(34)44)43(30-12-6-5-7-13-30)32-23-27(22-29(25-32)40-4)35-15-10-11-20-41-35/h5-26H,1-3H3
InChIKeyADRGUHOCYZLLCY-UHFFFAOYSA-N
XLogP10.56
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine with MolForge

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Related Compounds

20-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-17-pyridin-2-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 163456260
N-[3-[3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]-5-phenylphenyl]-9-(4-tert-butyl-2-pyridinyl)-N-phenylcarbazol-2-amine
CID 169056923
9-(4-methyl-2-pyridinyl)-N-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]-N-phenylcarbazol-2-amine
CID 140743280
9-(4-methyl-2-pyridinyl)-N,14-diphenyl-N-(3-pyridin-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 140884549
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
CID 170513447
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031
N-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]-N-phenyl-9-pyridin-2-ylcarbazol-2-amine
CID 155651880
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine
CID 158993975
N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine
CID 140933319
N-[3-(4-methyl-2-pyridinyl)phenyl]-N,12-diphenyl-5-pyridin-2-ylindolo[2,3-g]carbazol-3-amine
CID 140884565

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine (CID 155636182) is 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine is [C-]#[N+]c1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine?
The InChIKey is ADRGUHOCYZLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5/c1-39(2,3)28-19-21-42-38(24-28)44-36-16-9-8-14-33(36)34-18-17-31(26-37(34)44)43(30-12-6-5-7-13-30)32-23-27(22-29(25-32)40-4)35-15-10-11-20-41-35/h5-26H,1-3H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine?
9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine has a molecular weight of 569.71 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine is sourced from PubChem (CID 155636182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).