2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine

C54H56N2 — CID 138572633

IUPAC2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(C)c(C)c2)c2cc3cc(C(C)C)c4cc(N(c5ccc(C)c(C)c5)c5ccc(C)cc5C)cc5cc(C(C)C)c(c2)c3c54)c(C)c1
InChIInChI=1S/C54H56N2/c1-31(2)47-27-41-25-46(56(44-18-16-36(8)38(10)24-44)52-20-14-34(6)22-40(52)12)30-50-48(32(3)4)28-42-26-45(29-49(47)53(42)54(41)50)55(43-17-15-35(7)37(9)23-43)51-19-13-33(5)21-39(51)11/h13-32H,1-12H3
InChIKeyJUWIRRRTEQXRGB-UHFFFAOYSA-N
MW733.06 g/mol
LogP16.24
Rot. Bonds8

About 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine

2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine (PubChem CID 138572633) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine
PubChem CID138572633
Molecular FormulaC54H56N2
Molecular Weight733.06 g/mol
Exact Mass732.44
IUPAC Name2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(C)c(C)c2)c2cc3cc(C(C)C)c4cc(N(c5ccc(C)c(C)c5)c5ccc(C)cc5C)cc5cc(C(C)C)c(c2)c3c54)c(C)c1
InChIInChI=1S/C54H56N2/c1-31(2)47-27-41-25-46(56(44-18-16-36(8)38(10)24-44)52-20-14-34(6)22-40(52)12)30-50-48(32(3)4)28-42-26-45(29-49(47)53(42)54(41)50)55(43-17-15-35(7)37(9)23-43)51-19-13-33(5)21-39(51)11/h13-32H,1-12H3
InChIKeyJUWIRRRTEQXRGB-UHFFFAOYSA-N
XLogP16.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 516.24
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 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine (CID 138572633) is 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine is Cc1ccc(N(c2ccc(C)c(C)c2)c2cc3cc(C(C)C)c4cc(N(c5ccc(C)c(C)c5)c5ccc(C)cc5C)cc5cc(C(C)C)c(c2)c3c54)c(C)c1.
What is the InChIKey of 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine?
The InChIKey is JUWIRRRTEQXRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2/c1-31(2)47-27-41-25-46(56(44-18-16-36(8)38(10)24-44)52-20-14-34(6)22-40(52)12)30-50-48(32(3)4)28-42-26-45(29-49(47)53(42)54(41)50)55(43-17-15-35(7)37(9)23-43)51-19-13-33(5)21-39(51)11/h13-32H,1-12H3.
What are the key properties of 2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine?
2-N,7-N-bis(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine has a molecular weight of 733.06 g/mol, XLogP of 16.24, 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(2,4-dimethylphenyl)-2-N,7-N-bis(3,4-dimethylphenyl)-4,9-di(propan-2-yl)pyrene-2,7-diamine is sourced from PubChem (CID 138572633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).