N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline

C46H32N2 — CID 90215363

IUPACN-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline
SMILESc1ccc(Nc2ccc(-c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H32N2/c1-4-10-36(11-5-1)47-37-24-16-32(17-25-37)41-28-20-34-23-31-44-42(29-21-35-22-30-43(41)45(34)46(35)44)33-18-26-40(27-19-33)48(38-12-6-2-7-13-38)39-14-8-3-9-15-39/h1-31,47H
InChIKeyUKJAYEKFWJCBDE-UHFFFAOYSA-N
MW612.78 g/mol
LogP13.13
Rot. Bonds7

About N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline

N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline (PubChem CID 90215363) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline.

Molecular Properties

Compound NameN-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline
PubChem CID90215363
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC NameN-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline
SMILESc1ccc(Nc2ccc(-c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H32N2/c1-4-10-36(11-5-1)47-37-24-16-32(17-25-37)41-28-20-34-23-31-44-42(29-21-35-22-30-43(41)45(34)46(35)44)33-18-26-40(27-19-33)48(38-12-6-2-7-13-38)39-14-8-3-9-15-39/h1-31,47H
InChIKeyUKJAYEKFWJCBDE-UHFFFAOYSA-N
XLogP13.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 513.13
H-Bond Donors ≤ 51
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-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
4-(4-anilinophenyl)-N,N-bis(4-phenylphenyl)naphthalen-1-amine
CID 59181360
4-(4-anilinophenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 69462597
N-(4-pyren-1-ylphenyl)naphthalen-2-amine
CID 142720547
8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
CID 163495435
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 122599250
bis(N-[4-(6-bromopyren-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine);1,6-dibromopyrene;[4-(dinaphthalen-2-ylamino)phenyl]boronic acid;8-[4-(dinaphthalen-2-ylamino)phenyl]-N-naphthalen-2-yl-N-phenylpyren-4-amine;N-phenylnaphthalen-2-amine
CID 162004542

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline?
The IUPAC name of N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline (CID 90215363) is N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline.
What is the SMILES notation for N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline?
The canonical SMILES for N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline is c1ccc(Nc2ccc(-c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline?
The InChIKey is UKJAYEKFWJCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-4-10-36(11-5-1)47-37-24-16-32(17-25-37)41-28-20-34-23-31-44-42(29-21-35-22-30-43(41)45(34)46(35)44)33-18-26-40(27-19-33)48(38-12-6-2-7-13-38)39-14-8-3-9-15-39/h1-31,47H.
What are the key properties of N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline?
N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline has a molecular weight of 612.78 g/mol, XLogP of 13.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline is sourced from PubChem (CID 90215363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).