4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline

C62H41N — CID 59308354

IUPAC4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4c4ccccc4c3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C62H41N/c1-5-19-42(20-6-1)57-41-58(43-21-7-2-8-22-43)61-55-38-35-46(56-39-45-23-13-14-28-50(45)51-29-15-16-30-52(51)56)40-59(55)53-31-17-18-32-54(53)62(61)60(57)44-33-36-49(37-34-44)63(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H
InChIKeyQQTNGTKMUJJEAI-UHFFFAOYSA-N
MW800.02 g/mol
LogP17.59
Rot. Bonds7

About 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline

4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline (PubChem CID 59308354) has the molecular formula C62H41N and a molecular weight of 800.02 g/mol. Its IUPAC name is 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
PubChem CID59308354
Molecular FormulaC62H41N
Molecular Weight800.02 g/mol
Exact Mass799.32
IUPAC Name4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4c4ccccc4c3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C62H41N/c1-5-19-42(20-6-1)57-41-58(43-21-7-2-8-22-43)61-55-38-35-46(56-39-45-23-13-14-28-50(45)51-29-15-16-30-52(51)56)40-59(55)53-31-17-18-32-54(53)62(61)60(57)44-33-36-49(37-34-44)63(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H
InChIKeyQQTNGTKMUJJEAI-UHFFFAOYSA-N
XLogP17.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
4-[7-naphthalen-2-yl-3-phenyl-4-[4-(N-phenylanilino)phenyl]triphenylen-1-yl]-N,N-diphenylaniline
CID 59307953
N-naphthalen-2-yl-N-phenyl-6-(5,6,8-triphenyltriphenylen-2-yl)naphthalen-2-amine
CID 59308800
4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
CID 89083595
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
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
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-phenyl-N-[4-(3,4,7-triphenyltriphenylen-1-yl)phenyl]naphthalen-1-amine
CID 59307890
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-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline (CID 59308354) is 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4c4ccccc4c3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline?
The InChIKey is QQTNGTKMUJJEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N/c1-5-19-42(20-6-1)57-41-58(43-21-7-2-8-22-43)61-55-38-35-46(56-39-45-23-13-14-28-50(45)51-29-15-16-30-52(51)56)40-59(55)53-31-17-18-32-54(53)62(61)60(57)44-33-36-49(37-34-44)63(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H.
What are the key properties of 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline?
4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline has a molecular weight of 800.02 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline is sourced from PubChem (CID 59308354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).