2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine

C54H40N2 — CID 129062954

IUPAC2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccccc1)c1cc2ccc3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C)cc4ccc(c1)c2c34
InChIInChI=1S/C54H40N2/c1-37-31-41(39-15-7-3-8-16-39)27-29-51(37)55(47-19-11-5-12-20-47)49-33-43-23-25-45-35-50(36-46-26-24-44(34-49)53(43)54(45)46)56(48-21-13-6-14-22-48)52-30-28-42(32-38(52)2)40-17-9-4-10-18-40/h3-36H,1-2H3
InChIKeyABHSMWCVUUCAEX-UHFFFAOYSA-N
MW716.93 g/mol
LogP15.47
Rot. Bonds8

About 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine

2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine (PubChem CID 129062954) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
PubChem CID129062954
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccccc1)c1cc2ccc3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C)cc4ccc(c1)c2c34
InChIInChI=1S/C54H40N2/c1-37-31-41(39-15-7-3-8-16-39)27-29-51(37)55(47-19-11-5-12-20-47)49-33-43-23-25-45-35-50(36-46-26-24-44(34-49)53(43)54(45)46)56(48-21-13-6-14-22-48)52-30-28-42(32-38(52)2)40-17-9-4-10-18-40/h3-36H,1-2H3
InChIKeyABHSMWCVUUCAEX-UHFFFAOYSA-N
XLogP15.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 515.47
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

2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
N-(2-methylphenyl)-N-(2-methyl-4-phenylphenyl)-16-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033530
2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 102298250
6-N,17-N-bis(2-methyl-5-phenylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032778
4-ethyl-N-[4-[4-(N-(4-ethyl-2-methylphenyl)anilino)phenyl]phenyl]-2-methyl-N-phenylaniline
CID 59925649
N-[4-[4-(N-(2,6-diphenylphenyl)anilino)-3-methylphenyl]-2-methylphenyl]-N,2,6-triphenylaniline
CID 121322665
6-N,16-N-bis(2-methylphenyl)-6-N,16-N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031866

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine (CID 129062954) is 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine is Cc1cc(-c2ccccc2)ccc1N(c1ccccc1)c1cc2ccc3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C)cc4ccc(c1)c2c34.
What is the InChIKey of 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
The InChIKey is ABHSMWCVUUCAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-37-31-41(39-15-7-3-8-16-39)27-29-51(37)55(47-19-11-5-12-20-47)49-33-43-23-25-45-35-50(36-46-26-24-44(34-49)53(43)54(45)46)56(48-21-13-6-14-22-48)52-30-28-42(32-38(52)2)40-17-9-4-10-18-40/h3-36H,1-2H3.
What are the key properties of 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine?
2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine has a molecular weight of 716.93 g/mol, XLogP of 15.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine is sourced from PubChem (CID 129062954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).