2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine

C53H36N2 — CID 89233103

IUPAC2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine
SMILESC=C(/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(-c3cc4ccccc4c4ccccc34)nc2c1N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H36N2/c1-34(47-31-37-20-8-10-22-39(37)41-24-12-14-26-43(41)47)30-48(35-16-4-2-5-17-35)45-28-29-46-49(36-18-6-3-7-19-36)33-51(55-53(46)52(45)54)50-32-38-21-9-11-23-40(38)42-25-13-15-27-44(42)50/h2-33H,1,54H2/b48-30-
InChIKeyNFQLRXSUQXSHEZ-UQFZDNAUSA-N
MW700.89 g/mol
LogP13.91
Rot. Bonds6

About 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine

2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine (PubChem CID 89233103) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine.

Molecular Properties

Compound Name2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine
PubChem CID89233103
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine
SMILESC=C(/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(-c3cc4ccccc4c4ccccc34)nc2c1N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H36N2/c1-34(47-31-37-20-8-10-22-39(37)41-24-12-14-26-43(41)47)30-48(35-16-4-2-5-17-35)45-28-29-46-49(36-18-6-3-7-19-36)33-51(55-53(46)52(45)54)50-32-38-21-9-11-23-40(38)42-25-13-15-27-44(42)50/h2-33H,1,54H2/b48-30-
InChIKeyNFQLRXSUQXSHEZ-UQFZDNAUSA-N
XLogP13.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89137298
4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89016586
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
3-phenanthren-9-yl-1-pyridin-4-ylbenzo[c][1,10]phenanthroline
CID 58637294
4-chloro-6-phenanthren-9-yl-2-phenylpyrimidine
CID 118641062
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
CID 146568663
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
2-chloro-4-phenanthren-9-yl-6-phenylpyrimidine
CID 126681895
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
CID 176908226

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine?
The IUPAC name of 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine (CID 89233103) is 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine.
What is the SMILES notation for 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine?
The canonical SMILES for 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine is C=C(/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(-c3cc4ccccc4c4ccccc34)nc2c1N)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine?
The InChIKey is NFQLRXSUQXSHEZ-UQFZDNAUSA-N. The full InChI is InChI=1S/C53H36N2/c1-34(47-31-37-20-8-10-22-39(37)41-24-12-14-26-43(41)47)30-48(35-16-4-2-5-17-35)45-28-29-46-49(36-18-6-3-7-19-36)33-51(55-53(46)52(45)54)50-32-38-21-9-11-23-40(38)42-25-13-15-27-44(42)50/h2-33H,1,54H2/b48-30-.
What are the key properties of 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine?
2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine has a molecular weight of 700.89 g/mol, XLogP of 13.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-7-[(1Z)-3-phenanthren-9-yl-1-phenylbuta-1,3-dienyl]-4-phenylquinolin-8-amine is sourced from PubChem (CID 89233103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).