1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol

C63H50N2O — CID 144658794

IUPAC1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
SMILESC=C(c1ccccc1/C(=C\C)N(c1ccc(C)cc1)c1cc2ccccc2c2c1C=CCC2)c1c(O)cc(N(c2ccc(C)cc2)c2cc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C63H50N2O/c1-5-58(64(46-34-30-41(2)31-35-46)59-38-44-18-6-8-21-49(44)51-23-11-14-26-54(51)59)53-25-13-10-20-48(53)43(4)63-57-29-17-16-28-56(57)61(40-62(63)66)65(47-36-32-42(3)33-37-47)60-39-45-19-7-9-22-50(45)52-24-12-15-27-55(52)60/h5-10,12-22,24-40,66H,4,11,23H2,1-3H3/b58-5+
InChIKeyLJKYILOIHSZSQW-DMCJCMMXSA-N
MW851.11 g/mol
LogP17.31
Rot. Bonds9

About 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol

1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol (PubChem CID 144658794) has the molecular formula C63H50N2O and a molecular weight of 851.11 g/mol. Its IUPAC name is 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol.

Molecular Properties

Compound Name1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
PubChem CID144658794
Molecular FormulaC63H50N2O
Molecular Weight851.11 g/mol
Exact Mass850.39
IUPAC Name1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
SMILESC=C(c1ccccc1/C(=C\C)N(c1ccc(C)cc1)c1cc2ccccc2c2c1C=CCC2)c1c(O)cc(N(c2ccc(C)cc2)c2cc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C63H50N2O/c1-5-58(64(46-34-30-41(2)31-35-46)59-38-44-18-6-8-21-49(44)51-23-11-14-26-54(51)59)53-25-13-10-20-48(53)43(4)63-57-29-17-16-28-56(57)61(40-62(63)66)65(47-36-32-42(3)33-37-47)60-39-45-19-7-9-22-50(45)52-24-12-15-27-55(52)60/h5-10,12-22,24-40,66H,4,11,23H2,1-3H3/b58-5+
InChIKeyLJKYILOIHSZSQW-DMCJCMMXSA-N
XLogP17.31
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.11
LogP ≤ 517.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol with MolForge

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Related Compounds

6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 89187245
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
11-N-(5,6-dihydrophenanthren-9-yl)-8,8,14,14,22,22-hexamethyl-5-N-phenanthren-9-yl-5-N,11-N-diphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
CID 89065373
N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
CID 89086165
6-methyl-1,2-dihydrotriphenylene
CID 123255484
N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 142290169
N-[7-[(E)-2-[7-[(E)-2-[9,9-dimethyl-7-(4-methyl-N-phenanthren-9-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 59246131
N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine
CID 134194378
N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
CID 140898012
12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
CID 89065106

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol?
The IUPAC name of 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol (CID 144658794) is 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol.
What is the SMILES notation for 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol?
The canonical SMILES for 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol is C=C(c1ccccc1/C(=C\C)N(c1ccc(C)cc1)c1cc2ccccc2c2c1C=CCC2)c1c(O)cc(N(c2ccc(C)cc2)c2cc3ccccc3c3ccccc23)c2ccccc12.
What is the InChIKey of 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol?
The InChIKey is LJKYILOIHSZSQW-DMCJCMMXSA-N. The full InChI is InChI=1S/C63H50N2O/c1-5-58(64(46-34-30-41(2)31-35-46)59-38-44-18-6-8-21-49(44)51-23-11-14-26-54(51)59)53-25-13-10-20-48(53)43(4)63-57-29-17-16-28-56(57)61(40-62(63)66)65(47-36-32-42(3)33-37-47)60-39-45-19-7-9-22-50(45)52-24-12-15-27-55(52)60/h5-10,12-22,24-40,66H,4,11,23H2,1-3H3/b58-5+.
What are the key properties of 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol?
1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol has a molecular weight of 851.11 g/mol, XLogP of 17.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol is sourced from PubChem (CID 144658794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).