1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine

C32H30N2 — CID 102225342

IUPAC1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine
SMILESCc1ccc(C#Cc2ccc3ccc(C#Cc4ccc(C)cc4)c(N(C)C)c3c2N(C)C)cc1
InChIInChI=1S/C32H30N2/c1-23-7-11-25(12-8-23)15-17-28-21-19-27-20-22-29(18-16-26-13-9-24(2)10-14-26)32(34(5)6)30(27)31(28)33(3)4/h7-14,19-22H,1-6H3
InChIKeySQAHXTZOBKPAIL-UHFFFAOYSA-N
MW442.61 g/mol
LogP6.39
Rot. Bonds2

About 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine

1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine (PubChem CID 102225342) has the molecular formula C32H30N2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine.

Molecular Properties

Compound Name1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine
PubChem CID102225342
Molecular FormulaC32H30N2
Molecular Weight442.61 g/mol
Exact Mass442.24
IUPAC Name1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine
SMILESCc1ccc(C#Cc2ccc3ccc(C#Cc4ccc(C)cc4)c(N(C)C)c3c2N(C)C)cc1
InChIInChI=1S/C32H30N2/c1-23-7-11-25(12-8-23)15-17-28-21-19-27-20-22-29(18-16-26-13-9-24(2)10-14-26)32(34(5)6)30(27)31(28)33(3)4/h7-14,19-22H,1-6H3
InChIKeySQAHXTZOBKPAIL-UHFFFAOYSA-N
XLogP6.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine?
The IUPAC name of 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine (CID 102225342) is 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine.
What is the SMILES notation for 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine?
The canonical SMILES for 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine is Cc1ccc(C#Cc2ccc3ccc(C#Cc4ccc(C)cc4)c(N(C)C)c3c2N(C)C)cc1.
What is the InChIKey of 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine?
The InChIKey is SQAHXTZOBKPAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2/c1-23-7-11-25(12-8-23)15-17-28-21-19-27-20-22-29(18-16-26-13-9-24(2)10-14-26)32(34(5)6)30(27)31(28)33(3)4/h7-14,19-22H,1-6H3.
What are the key properties of 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine?
1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine has a molecular weight of 442.61 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine is sourced from PubChem (CID 102225342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).