N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline

C66H46N2 — CID 59987791

IUPACN,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cc5ccccc5c5c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C66H46N2/c1-5-19-55(20-6-1)67(56-21-7-2-8-22-56)59-41-37-49(38-42-59)47-29-33-51(34-30-47)63-45-53-17-13-16-28-62(53)66-64(46-54-18-14-15-27-61(54)65(63)66)52-35-31-48(32-36-52)50-39-43-60(44-40-50)68(57-23-9-3-10-24-57)58-25-11-4-12-26-58/h1-46H
InChIKeyMDMRNOIFEQIFKI-UHFFFAOYSA-N
MW867.11 g/mol
LogP18.75
Rot. Bonds10

About N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline

N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline (PubChem CID 59987791) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
PubChem CID59987791
Molecular FormulaC66H46N2
Molecular Weight867.11 g/mol
Exact Mass866.37
IUPAC NameN,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cc5ccccc5c5c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C66H46N2/c1-5-19-55(20-6-1)67(56-21-7-2-8-22-56)59-41-37-49(38-42-59)47-29-33-51(34-30-47)63-45-53-17-13-16-28-62(53)66-64(46-54-18-14-15-27-61(54)65(63)66)52-35-31-48(32-36-52)50-39-43-60(44-40-50)68(57-23-9-3-10-24-57)58-25-11-4-12-26-58/h1-46H
InChIKeyMDMRNOIFEQIFKI-UHFFFAOYSA-N
XLogP18.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[4-(10-phenylphenanthren-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146631737
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
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
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-phenyl-N-[4-(4-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 139352860
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphthalen-2-amine
CID 166956443

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline?
The IUPAC name of N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline (CID 59987791) is N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cc5ccccc5c5c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline?
The InChIKey is MDMRNOIFEQIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-5-19-55(20-6-1)67(56-21-7-2-8-22-56)59-41-37-49(38-42-59)47-29-33-51(34-30-47)63-45-53-17-13-16-28-62(53)66-64(46-54-18-14-15-27-61(54)65(63)66)52-35-31-48(32-36-52)50-39-43-60(44-40-50)68(57-23-9-3-10-24-57)58-25-11-4-12-26-58/h1-46H.
What are the key properties of N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline?
N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline has a molecular weight of 867.11 g/mol, XLogP of 18.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline is sourced from PubChem (CID 59987791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).