4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine

C46H30N4 — CID 59309001

IUPAC4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine
SMILESc1ccc(N(c2ccc3ccccc3n2)c2cc3cccc4c(N(c5ccccc5)c5ccc6ccccc6n5)cc5cccc2c5c34)cc1
InChIInChI=1S/C46H30N4/c1-3-17-35(18-4-1)49(43-27-25-31-13-7-9-23-39(31)47-43)41-29-33-15-12-22-38-42(30-34-16-11-21-37(41)45(34)46(33)38)50(36-19-5-2-6-20-36)44-28-26-32-14-8-10-24-40(32)48-44/h1-30H
InChIKeyDUKMRVOBVCRQCB-UHFFFAOYSA-N
MW638.77 g/mol
LogP12.62
Rot. Bonds6

About 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine

4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine (PubChem CID 59309001) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine
PubChem CID59309001
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine
SMILESc1ccc(N(c2ccc3ccccc3n2)c2cc3cccc4c(N(c5ccccc5)c5ccc6ccccc6n5)cc5cccc2c5c34)cc1
InChIInChI=1S/C46H30N4/c1-3-17-35(18-4-1)49(43-27-25-31-13-7-9-23-39(31)47-43)41-29-33-15-12-22-38-42(30-34-16-11-21-37(41)45(34)46(33)38)50(36-19-5-2-6-20-36)44-28-26-32-14-8-10-24-40(32)48-44/h1-30H
InChIKeyDUKMRVOBVCRQCB-UHFFFAOYSA-N
XLogP12.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,8-N-di(isoquinolin-1-yl)-1-N,8-N-diphenylpyrene-1,8-diamine;1-N,8-N-diphenyl-1-N,8-N-di(quinolin-2-yl)pyrene-1,8-diamine;4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine;ethane
CID 159936889
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine
CID 174313126
N-phenyl-N-pyren-4-yl-7-triphenylsilylpyren-2-amine
CID 90164557
N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine
CID 163727433
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
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-[4-[(diphenylhydrazinylidene)methyl]phenyl]-N-phenylquinolin-2-amine
CID 59967951
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[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 167411842
1-phenyl-1-quinolin-2-ylhydrazine
CID 176877682
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)heptacyclo[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 167412849
N,N-bis(4-naphthalen-1-ylphenyl)heptacyclo[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 167411336

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine?
The IUPAC name of 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine (CID 59309001) is 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine.
What is the SMILES notation for 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine?
The canonical SMILES for 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine is c1ccc(N(c2ccc3ccccc3n2)c2cc3cccc4c(N(c5ccccc5)c5ccc6ccccc6n5)cc5cccc2c5c34)cc1.
What is the InChIKey of 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine?
The InChIKey is DUKMRVOBVCRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-3-17-35(18-4-1)49(43-27-25-31-13-7-9-23-39(31)47-43)41-29-33-15-12-22-38-42(30-34-16-11-21-37(41)45(34)46(33)38)50(36-19-5-2-6-20-36)44-28-26-32-14-8-10-24-40(32)48-44/h1-30H.
What are the key properties of 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine?
4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine has a molecular weight of 638.77 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine is sourced from PubChem (CID 59309001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).