N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine

C60H40N2O — CID 142722018

IUPACN-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine
SMILESc1ccc(-c2cc3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc5)cc4)c4ccc5cccc2c5c34)cc1
InChIInChI=1S/C60H40N2O/c1-4-15-41(16-5-1)56-39-44-28-38-57(55-37-27-42-18-14-26-54(56)59(42)60(44)55)61(45-19-6-2-7-20-45)47-29-33-49(34-30-47)63-50-35-31-48(32-36-50)62(46-21-8-3-9-22-46)58-40-43-17-10-11-23-51(43)52-24-12-13-25-53(52)58/h1-40H
InChIKeyYEVKHTGLWFLWQY-UHFFFAOYSA-N
MW804.99 g/mol
LogP17.29
Rot. Bonds9

About N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine

N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine (PubChem CID 142722018) has the molecular formula C60H40N2O and a molecular weight of 804.99 g/mol. Its IUPAC name is N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine.

Molecular Properties

Compound NameN-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine
PubChem CID142722018
Molecular FormulaC60H40N2O
Molecular Weight804.99 g/mol
Exact Mass804.31
IUPAC NameN-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine
SMILESc1ccc(-c2cc3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc5)cc4)c4ccc5cccc2c5c34)cc1
InChIInChI=1S/C60H40N2O/c1-4-15-41(16-5-1)56-39-44-28-38-57(55-37-27-42-18-14-26-54(56)59(42)60(44)55)61(45-19-6-2-7-20-45)47-29-33-49(34-30-47)63-50-35-31-48(32-36-50)62(46-21-8-3-9-22-46)58-40-43-17-10-11-23-51(43)52-24-12-13-25-53(52)58/h1-40H
InChIKeyYEVKHTGLWFLWQY-UHFFFAOYSA-N
XLogP17.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]pyren-4-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]aniline
CID 158650281
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-phenylphenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 163586209
N-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 163909892
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
CID 163495435
N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
CID 177100465
3,15-diphenoxy-N,N-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534517
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412644

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine?
The IUPAC name of N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine (CID 142722018) is N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine.
What is the SMILES notation for N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine?
The canonical SMILES for N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine is c1ccc(-c2cc3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N(c6ccccc6)c6cc7ccccc7c7ccccc67)cc5)cc4)c4ccc5cccc2c5c34)cc1.
What is the InChIKey of N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine?
The InChIKey is YEVKHTGLWFLWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2O/c1-4-15-41(16-5-1)56-39-44-28-38-57(55-37-27-42-18-14-26-54(56)59(42)60(44)55)61(45-19-6-2-7-20-45)47-29-33-49(34-30-47)63-50-35-31-48(32-36-50)62(46-21-8-3-9-22-46)58-40-43-17-10-11-23-51(43)52-24-12-13-25-53(52)58/h1-40H.
What are the key properties of N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine?
N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine has a molecular weight of 804.99 g/mol, XLogP of 17.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine is sourced from PubChem (CID 142722018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).