4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline

C74H52N2 — CID 89083595

IUPAC4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3c(-c4ccccc4)cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c5ccccc5c34)cc2)C=C1
InChIInChI=1S/C74H52N2/c1-6-22-51(23-7-1)69-50-70(52-38-43-60(44-39-52)75(56-25-8-2-9-26-56)57-27-10-3-11-28-57)73-67-47-42-55(68-48-54-24-16-17-33-62(54)63-34-18-19-35-64(63)68)49-71(67)65-36-20-21-37-66(65)74(73)72(69)53-40-45-61(46-41-53)76(58-29-12-4-13-30-58)59-31-14-5-15-32-59/h1-31,33-50,59H,32H2
InChIKeyCDLZEVQMIDPNOP-UHFFFAOYSA-N
MW969.24 g/mol
LogP20.61
Rot. Bonds10

About 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline

4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline (PubChem CID 89083595) has the molecular formula C74H52N2 and a molecular weight of 969.24 g/mol. Its IUPAC name is 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
PubChem CID89083595
Molecular FormulaC74H52N2
Molecular Weight969.24 g/mol
Exact Mass968.41
IUPAC Name4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3c(-c4ccccc4)cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c5ccccc5c34)cc2)C=C1
InChIInChI=1S/C74H52N2/c1-6-22-51(23-7-1)69-50-70(52-38-43-60(44-39-52)75(56-25-8-2-9-26-56)57-27-10-3-11-28-57)73-67-47-42-55(68-48-54-24-16-17-33-62(54)63-34-18-19-35-64(63)68)49-71(67)65-36-20-21-37-66(65)74(73)72(69)53-40-45-61(46-41-53)76(58-29-12-4-13-30-58)59-31-14-5-15-32-59/h1-31,33-50,59H,32H2
InChIKeyCDLZEVQMIDPNOP-UHFFFAOYSA-N
XLogP20.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.24
LogP ≤ 520.61
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

4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308354
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
4-[7-naphthalen-2-yl-3-phenyl-4-[4-(N-phenylanilino)phenyl]triphenylen-1-yl]-N,N-diphenylaniline
CID 59307953
4-(10-naphthalen-1-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308329
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-naphthalen-2-yl-N-phenyl-6-(5,6,8-triphenyltriphenylen-2-yl)naphthalen-2-amine
CID 59308800
N-(4,4a-dihydronaphthalen-2-yl)-N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-7-phenanthren-9-yl-3,10-diphenyltriphenylen-1-yl]phenyl]naphthalen-2-amine
CID 89084007
N-naphthalen-2-yl-N-[4-(2,4,10-triphenyltriphenylen-1-yl)phenyl]naphthalen-2-amine
CID 59308126
4-(7-naphthalen-1-yl-3,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline;4-(10-naphthalen-1-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline;4-(10-naphthalen-2-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 161212019
N-naphthalen-2-yl-N,5,7,8-tetraphenyltriphenylen-2-amine
CID 59308327
N-phenanthren-9-yl-N-[4-(5,6,8-triphenyltriphenylen-2-yl)phenyl]phenanthren-9-amine;N-phenyl-N-[4-(5,6,8-triphenyltriphenylen-2-yl)phenyl]naphthalen-2-amine
CID 159285564
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3,10-diphenyl-7-(10-phenylanthracen-9-yl)triphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline (CID 89083595) is 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline is C1=CCC(N(c2ccccc2)c2ccc(-c3c(-c4ccccc4)cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c5ccc(-c6cc7ccccc7c7ccccc67)cc5c5ccccc5c34)cc2)C=C1.
What is the InChIKey of 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline?
The InChIKey is CDLZEVQMIDPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52N2/c1-6-22-51(23-7-1)69-50-70(52-38-43-60(44-39-52)75(56-25-8-2-9-26-56)57-27-10-3-11-28-57)73-67-47-42-55(68-48-54-24-16-17-33-62(54)63-34-18-19-35-64(63)68)49-71(67)65-36-20-21-37-66(65)74(73)72(69)53-40-45-61(46-41-53)76(58-29-12-4-13-30-58)59-31-14-5-15-32-59/h1-31,33-50,59H,32H2.
What are the key properties of 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline?
4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline has a molecular weight of 969.24 g/mol, XLogP of 20.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89083595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).