1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine

C42H34N2 — CID 176748752

IUPAC1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
SMILESCc1ccc(N(C2=CC=C3C=CC4=C(N(c5ccccc5)c5ccc(C)cc5)C=CC5=CC=C2C3C54)c2ccccc2)cc1
InChIInChI=1S/C42H34N2/c1-29-13-21-35(22-14-29)43(33-9-5-3-6-10-33)39-27-19-31-18-26-38-40(28-20-32-17-25-37(39)41(31)42(32)38)44(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28,41-42H,1-2H3
InChIKeyBIHLORZBHLIJEA-UHFFFAOYSA-N
MW566.75 g/mol
LogP10.60
Rot. Bonds6

About 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine (PubChem CID 176748752) has the molecular formula C42H34N2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
PubChem CID176748752
Molecular FormulaC42H34N2
Molecular Weight566.75 g/mol
Exact Mass566.27
IUPAC Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
SMILESCc1ccc(N(C2=CC=C3C=CC4=C(N(c5ccccc5)c5ccc(C)cc5)C=CC5=CC=C2C3C54)c2ccccc2)cc1
InChIInChI=1S/C42H34N2/c1-29-13-21-35(22-14-29)43(33-9-5-3-6-10-33)39-27-19-31-18-26-38-40(28-20-32-17-25-37(39)41(31)42(32)38)44(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28,41-42H,1-2H3
InChIKeyBIHLORZBHLIJEA-UHFFFAOYSA-N
XLogP10.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
CID 166506024
2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
CID 139313143
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N,N-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,9,11,13,15,17,19,21-decaen-12-amine
CID 118215281
4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline
CID 89097009
4-methyl-N-phenyl-N-[4-(trifluoromethyl)phenyl]aniline
CID 162147514
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine (CID 176748752) is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine is Cc1ccc(N(C2=CC=C3C=CC4=C(N(c5ccccc5)c5ccc(C)cc5)C=CC5=CC=C2C3C54)c2ccccc2)cc1.
What is the InChIKey of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine?
The InChIKey is BIHLORZBHLIJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2/c1-29-13-21-35(22-14-29)43(33-9-5-3-6-10-33)39-27-19-31-18-26-38-40(28-20-32-17-25-37(39)41(31)42(32)38)44(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28,41-42H,1-2H3.
What are the key properties of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine?
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine has a molecular weight of 566.75 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 176748752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).