3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C68H52N2 — CID 129062664

IUPAC3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1c(-c2ccccc2)ccc(-c2ccccc2)c1N(c1ccccc1)c1cc(C)c2ccc3c(N(c4ccccc4)c4c(-c5ccccc5)ccc(-c5ccccc5)c4C)cc(C)c4ccc1c2c43
InChIInChI=1S/C68H52N2/c1-45-43-63(69(53-31-19-9-20-32-53)67-47(3)57(49-23-11-5-12-24-49)37-39-59(67)51-27-15-7-16-28-51)61-42-36-56-46(2)44-64(62-41-35-55(45)65(61)66(56)62)70(54-33-21-10-22-34-54)68-48(4)58(50-25-13-6-14-26-50)38-40-60(68)52-29-17-8-18-30-52/h5-44H,1-4H3
InChIKeyQNTAVDIBTSIYOU-UHFFFAOYSA-N
MW897.18 g/mol
LogP19.43
Rot. Bonds10

About 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 129062664) has the molecular formula C68H52N2 and a molecular weight of 897.18 g/mol. Its IUPAC name is 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID129062664
Molecular FormulaC68H52N2
Molecular Weight897.18 g/mol
Exact Mass896.41
IUPAC Name3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1c(-c2ccccc2)ccc(-c2ccccc2)c1N(c1ccccc1)c1cc(C)c2ccc3c(N(c4ccccc4)c4c(-c5ccccc5)ccc(-c5ccccc5)c4C)cc(C)c4ccc1c2c43
InChIInChI=1S/C68H52N2/c1-45-43-63(69(53-31-19-9-20-32-53)67-47(3)57(49-23-11-5-12-24-49)37-39-59(67)51-27-15-7-16-28-51)61-42-36-56-46(2)44-64(62-41-35-55(45)65(61)66(56)62)70(54-33-21-10-22-34-54)68-48(4)58(50-25-13-6-14-26-50)38-40-60(68)52-29-17-8-18-30-52/h5-44H,1-4H3
InChIKeyQNTAVDIBTSIYOU-UHFFFAOYSA-N
XLogP19.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 519.43
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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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 129062664) is 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1c(-c2ccccc2)ccc(-c2ccccc2)c1N(c1ccccc1)c1cc(C)c2ccc3c(N(c4ccccc4)c4c(-c5ccccc5)ccc(-c5ccccc5)c4C)cc(C)c4ccc1c2c43.
What is the InChIKey of 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is QNTAVDIBTSIYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2/c1-45-43-63(69(53-31-19-9-20-32-53)67-47(3)57(49-23-11-5-12-24-49)37-39-59(67)51-27-15-7-16-28-51)61-42-36-56-46(2)44-64(62-41-35-55(45)65(61)66(56)62)70(54-33-21-10-22-34-54)68-48(4)58(50-25-13-6-14-26-50)38-40-60(68)52-29-17-8-18-30-52/h5-44H,1-4H3.
What are the key properties of 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 897.18 g/mol, XLogP of 19.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 129062664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).