1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

C70H56N2 — CID 118930056

IUPAC1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc2c(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc3c(C(C)C)cc4c(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc1c4c32
InChIInChI=1S/C70H56N2/c1-47(2)61-45-63-67(71(55-37-33-51(34-38-55)49-21-9-5-10-22-49)65-31-19-17-29-57(65)53-25-13-7-14-26-53)44-42-60-62(48(3)4)46-64-68(43-41-59(61)69(64)70(60)63)72(56-39-35-52(36-40-56)50-23-11-6-12-24-50)66-32-20-18-30-58(66)54-27-15-8-16-28-54/h5-48H,1-4H3
InChIKeyCLKRGGPLKFCGJC-UHFFFAOYSA-N
MW925.23 g/mol
LogP20.44
Rot. Bonds12

About 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 118930056) has the molecular formula C70H56N2 and a molecular weight of 925.23 g/mol. Its IUPAC name is 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID118930056
Molecular FormulaC70H56N2
Molecular Weight925.23 g/mol
Exact Mass924.44
IUPAC Name1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc2c(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc3c(C(C)C)cc4c(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc1c4c32
InChIInChI=1S/C70H56N2/c1-47(2)61-45-63-67(71(55-37-33-51(34-38-55)49-21-9-5-10-22-49)65-31-19-17-29-57(65)53-25-13-7-14-26-53)44-42-60-62(48(3)4)46-64-68(43-41-59(61)69(64)70(60)63)72(56-39-35-52(36-40-56)50-23-11-6-12-24-50)66-32-20-18-30-58(66)54-27-15-8-16-28-54/h5-48H,1-4H3
InChIKeyCLKRGGPLKFCGJC-UHFFFAOYSA-N
XLogP20.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 520.44
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

1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930041
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 164977006
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739
2,4-diphenyl-N-(2-phenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254200
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062677
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929924
N,2-diphenyl-N-(2-phenylphenyl)-4-[3-phenyl-4-(N-(2-phenylphenyl)anilino)phenyl]aniline
CID 121322799

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (CID 118930056) is 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc2c(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc3c(C(C)C)cc4c(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc1c4c32.
What is the InChIKey of 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is CLKRGGPLKFCGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2/c1-47(2)61-45-63-67(71(55-37-33-51(34-38-55)49-21-9-5-10-22-49)65-31-19-17-29-57(65)53-25-13-7-14-26-53)44-42-60-62(48(3)4)46-64-68(43-41-59(61)69(64)70(60)63)72(56-39-35-52(36-40-56)50-23-11-6-12-24-50)66-32-20-18-30-58(66)54-27-15-8-16-28-54/h5-48H,1-4H3.
What are the key properties of 1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 925.23 g/mol, XLogP of 20.44, 12 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(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 118930056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).