(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine

C41H30N4 — CID 145477230

IUPAC(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine
SMILESCc1c(/C=C\N)n(-c2cccc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccn4)c3)c2)c2ccccc12
InChIInChI=1S/C41H30N4/c1-27-34-12-4-5-15-41(34)45(40(27)20-21-42)33-11-8-10-29(24-33)32-25-38(44-39(26-32)37-14-6-7-22-43-37)31-18-19-36-30(23-31)17-16-28-9-2-3-13-35(28)36/h2-26H,42H2,1H3/b21-20-
InChIKeyMEFITWZMOZOPRR-MRCUWXFGSA-N
MW578.72 g/mol
LogP9.97
Rot. Bonds5

About (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine

(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine (PubChem CID 145477230) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine
PubChem CID145477230
Molecular FormulaC41H30N4
Molecular Weight578.72 g/mol
Exact Mass578.25
IUPAC Name(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine
SMILESCc1c(/C=C\N)n(-c2cccc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccn4)c3)c2)c2ccccc12
InChIInChI=1S/C41H30N4/c1-27-34-12-4-5-15-41(34)45(40(27)20-21-42)33-11-8-10-29(24-33)32-25-38(44-39(26-32)37-14-6-7-22-43-37)31-18-19-36-30(23-31)17-16-28-9-2-3-13-35(28)36/h2-26H,42H2,1H3/b21-20-
InChIKeyMEFITWZMOZOPRR-MRCUWXFGSA-N
XLogP9.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[4,3-b]indole
CID 59326078
1-[3-[2-(3-phenylphenyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2-[(Z)-prop-1-enyl]indol-3-amine
CID 130343527
2-(3-carbazol-9-ylphenyl)-9-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]carbazole
CID 134252122
5-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7-(9-phenylcarbazol-2-yl)pyrido[3,2-b]indole
CID 118587835
5-[3-[2-(4-phenylphenyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 59326106
9-phenyl-2-[3-(9-phenylcarbazol-2-yl)-5-[4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]carbazole
CID 118289394
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-[4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]carbazole
CID 118289395
7-[9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;7-[9-[3-(3,5-dipyridin-2-ylphenyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;7-[9-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 159163877
5-[3-(4-anthracen-9-yl-6-pyridin-2-yl-2-pyridinyl)phenyl]-1,2-dihydropyrido[3,2-b]indole
CID 130343881
2-[4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;9-[3-carbazol-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]carbazole;4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162103136
2,4-bis(4-phenylphenyl)-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidine;4-(3,5-diphenylphenyl)-2-phenyl-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidine;9-[3-[2-phenyl-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidin-4-yl]phenyl]carbazole;9-[4-[2-phenyl-6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]pyrimidin-4-yl]phenyl]carbazole
CID 165110893
5-[3-[6-pyridin-2-yl-4-[10-(4-pyrido[4,3-b]indol-5-ylphenyl)anthracen-9-yl]-2-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 89119653

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine?
The IUPAC name of (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine (CID 145477230) is (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine.
What is the SMILES notation for (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine?
The canonical SMILES for (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine is Cc1c(/C=C\N)n(-c2cccc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccccn4)c3)c2)c2ccccc12.
What is the InChIKey of (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine?
The InChIKey is MEFITWZMOZOPRR-MRCUWXFGSA-N. The full InChI is InChI=1S/C41H30N4/c1-27-34-12-4-5-15-41(34)45(40(27)20-21-42)33-11-8-10-29(24-33)32-25-38(44-39(26-32)37-14-6-7-22-43-37)31-18-19-36-30(23-31)17-16-28-9-2-3-13-35(28)36/h2-26H,42H2,1H3/b21-20-.
What are the key properties of (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine?
(Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine has a molecular weight of 578.72 g/mol, XLogP of 9.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-methyl-1-[3-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]indol-2-yl]ethenamine is sourced from PubChem (CID 145477230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).