1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine

C72H82N2 — CID 23526245

IUPAC1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
SMILESCCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1c(C)c(C)c(N(c2ccc(/C=C/c3ccc(C)cc3)cc2)c2c(CCCC)cc(C)cc2CCCC)c2ccccc12
InChIInChI=1S/C72H82N2/c1-11-15-21-61-47-53(7)48-62(22-16-12-2)71(61)73(65-43-39-59(40-44-65)37-35-57-31-27-51(5)28-32-57)69-55(9)56(10)70(68-26-20-19-25-67(68)69)74(72-63(23-17-13-3)49-54(8)50-64(72)24-18-14-4)66-45-41-60(42-46-66)38-36-58-33-29-52(6)30-34-58/h19-20,25-50H,11-18,21-24H2,1-10H3/b37-35+,38-36+
InChIKeyXNCUBEGUFRLPDQ-ATXIYDNESA-N
MW975.46 g/mol
LogP21.34
Rot. Bonds22

About 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine

1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine (PubChem CID 23526245) has the molecular formula C72H82N2 and a molecular weight of 975.46 g/mol. Its IUPAC name is 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
PubChem CID23526245
Molecular FormulaC72H82N2
Molecular Weight975.46 g/mol
Exact Mass974.65
IUPAC Name1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
SMILESCCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1c(C)c(C)c(N(c2ccc(/C=C/c3ccc(C)cc3)cc2)c2c(CCCC)cc(C)cc2CCCC)c2ccccc12
InChIInChI=1S/C72H82N2/c1-11-15-21-61-47-53(7)48-62(22-16-12-2)71(61)73(65-43-39-59(40-44-65)37-35-57-31-27-51(5)28-32-57)69-55(9)56(10)70(68-26-20-19-25-67(68)69)74(72-63(23-17-13-3)49-54(8)50-64(72)24-18-14-4)66-45-41-60(42-46-66)38-36-58-33-29-52(6)30-34-58/h19-20,25-50H,11-18,21-24H2,1-10H3/b37-35+,38-36+
InChIKeyXNCUBEGUFRLPDQ-ATXIYDNESA-N
XLogP21.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.46
LogP ≤ 521.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine (CID 23526245) is 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine is CCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1c(C)c(C)c(N(c2ccc(/C=C/c3ccc(C)cc3)cc2)c2c(CCCC)cc(C)cc2CCCC)c2ccccc12.
What is the InChIKey of 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?
The InChIKey is XNCUBEGUFRLPDQ-ATXIYDNESA-N. The full InChI is InChI=1S/C72H82N2/c1-11-15-21-61-47-53(7)48-62(22-16-12-2)71(61)73(65-43-39-59(40-44-65)37-35-57-31-27-51(5)28-32-57)69-55(9)56(10)70(68-26-20-19-25-67(68)69)74(72-63(23-17-13-3)49-54(8)50-64(72)24-18-14-4)66-45-41-60(42-46-66)38-36-58-33-29-52(6)30-34-58/h19-20,25-50H,11-18,21-24H2,1-10H3/b37-35+,38-36+.
What are the key properties of 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?
1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine has a molecular weight of 975.46 g/mol, XLogP of 21.34, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine is sourced from PubChem (CID 23526245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).