1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile

C75H54Br2N12 — CID 159939811

IUPAC1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
SMILESC=C(N)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=C)N)cc4)nc3)cn2)cc1.C=C(N)c1ccc(-c2ccc(Br)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4ccc(C#N)cc4)nc3)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(Br)cn2)cc1
InChIInChI=1S/C26H22N4.C24H14N4.C13H11BrN2.C12H7BrN2/c1-17(27)19-3-7-21(8-4-19)25-13-11-23(15-29-25)24-12-14-26(30-16-24)22-9-5-20(6-10-22)18(2)28;1-26-22-10-6-19(7-11-22)24-13-9-21(16-28-24)20-8-12-23(27-15-20)18-4-2-17(14-25)3-5-18;1-9(15)10-2-4-11(5-3-10)13-7-6-12(14)8-16-13;1-14-11-5-2-9(3-6-11)12-7-4-10(13)8-15-12/h3-16H,1-2,27-28H2;2-13,15-16H;2-8H,1,15H2;2-8H
InChIKeyOASPQGBYQZGWOS-UHFFFAOYSA-N
MW1283.15 g/mol
LogP18.74
Rot. Bonds11

About 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile

1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile (PubChem CID 159939811) has the molecular formula C75H54Br2N12 and a molecular weight of 1283.15 g/mol. Its IUPAC name is 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
PubChem CID159939811
Molecular FormulaC75H54Br2N12
Molecular Weight1283.15 g/mol
Exact Mass1280.30
IUPAC Name1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
SMILESC=C(N)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=C)N)cc4)nc3)cn2)cc1.C=C(N)c1ccc(-c2ccc(Br)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4ccc(C#N)cc4)nc3)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(Br)cn2)cc1
InChIInChI=1S/C26H22N4.C24H14N4.C13H11BrN2.C12H7BrN2/c1-17(27)19-3-7-21(8-4-19)25-13-11-23(15-29-25)24-12-14-26(30-16-24)22-9-5-20(6-10-22)18(2)28;1-26-22-10-6-19(7-11-22)24-13-9-21(16-28-24)20-8-12-23(27-15-20)18-4-2-17(14-25)3-5-18;1-9(15)10-2-4-11(5-3-10)13-7-6-12(14)8-16-13;1-14-11-5-2-9(3-6-11)12-7-4-10(13)8-15-12/h3-16H,1-2,27-28H2;2-13,15-16H;2-8H,1,15H2;2-8H
InChIKeyOASPQGBYQZGWOS-UHFFFAOYSA-N
XLogP18.74
TPSA187.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.15
LogP ≤ 518.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

4-Bromo-1-phenylisoquinoline;1-[4-(4-tert-butylphenyl)phenyl]isoquinoline;1-[4-(4-fluorophenyl)phenyl]isoquinoline;4-methyl-1-phenylisoquinoline;1-[4-(4-methylphenyl)phenyl]isoquinoline;1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]isoquinoline;1-(4-phenylphenyl)isoquinoline;1-[4-[4-(trifluoromethyl)phenyl]phenyl]isoquinoline
CID 157571622
Cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 165092932
4-[4-(3,5-Dicyano-2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-2,6-dipyridin-4-ylpyridine-3,5-dicarbonitrile
CID 12060550
Methylbenzylamine-derived pentameric cyclic helicate
CID 53389317
4-[5-bromo-4-[3-bromo-5-[4-(N-phenylanilino)phenyl]-4-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 57342783
4,4''-(5''-(4'-([2,2':6',2''-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-yl)-[1,1':4',1'':3'',1''':4''',1''''-quinquephenyl]-4,4''''-diyl)bis(6-(pyridin-2-yl)-2,2'-bipyridine)
CID 101493116
Milpp02
CID 139117209
4-[(1S,2R)-2-(2,6-diphenyl-4-pyridinyl)-1,2-bis(4-pyridin-4-ylphenyl)ethyl]-2,6-diphenylpyridine
CID 139177377
2-[3-[3,5-Bis(2,3,4-tripyridin-2-ylphenyl)phenyl]-2,6-dipyridin-2-ylphenyl]pyridine
CID 171716143
Tris(2-(3-bromophenyl)pyridine);gold(3+);2-phenylpyridine
CID 17836220
2-(6-Bromo-2-pyridinyl)-4-[4-[2-(6-bromo-2-pyridinyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-6-pyridin-2-ylpyridine
CID 23726673
2-Pyridin-3-yl-5-[4-[tris[4-(6-pyridin-3-yl-3-pyridinyl)phenyl]methyl]phenyl]pyridine
CID 57702742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile (CID 159939811) is 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile is C=C(N)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=C)N)cc4)nc3)cn2)cc1.C=C(N)c1ccc(-c2ccc(Br)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4ccc(C#N)cc4)nc3)cn2)cc1.[C-]#[N+]c1ccc(-c2ccc(Br)cn2)cc1.
What is the InChIKey of 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The InChIKey is OASPQGBYQZGWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4.C24H14N4.C13H11BrN2.C12H7BrN2/c1-17(27)19-3-7-21(8-4-19)25-13-11-23(15-29-25)24-12-14-26(30-16-24)22-9-5-20(6-10-22)18(2)28;1-26-22-10-6-19(7-11-22)24-13-9-21(16-28-24)20-8-12-23(27-15-20)18-4-2-17(14-25)3-5-18;1-9(15)10-2-4-11(5-3-10)13-7-6-12(14)8-16-13;1-14-11-5-2-9(3-6-11)12-7-4-10(13)8-15-12/h3-16H,1-2,27-28H2;2-13,15-16H;2-8H,1,15H2;2-8H.
What are the key properties of 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile has a molecular weight of 1283.15 g/mol, XLogP of 18.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 159939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).