6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine

C83H76N2 — CID 91357876

IUPAC6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine
SMILESCc1ccc(CN(c2ccc(-c3ccc(-c4ccc(C5CCCCC5)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C7CCCCC7)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C83H76N2/c1-56-23-25-72(58(3)51-56)55-84(73-46-42-70(43-47-73)68-38-34-66(35-39-68)64-30-26-62(27-31-64)60-15-7-5-8-16-60)82-53-79-76-20-12-14-22-78(76)83(54-80(79)75-19-11-13-21-77(75)82)85(81-50-24-57(2)52-59(81)4)74-48-44-71(45-49-74)69-40-36-67(37-41-69)65-32-28-63(29-33-65)61-17-9-6-10-18-61/h11-14,19-54,60-61H,5-10,15-18,55H2,1-4H3
InChIKeyJCJMXPOGWZJJIL-UHFFFAOYSA-N
MW1101.53 g/mol
LogP23.95
Rot. Bonds13

About 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine

6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine (PubChem CID 91357876) has the molecular formula C83H76N2 and a molecular weight of 1101.53 g/mol. Its IUPAC name is 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine
PubChem CID91357876
Molecular FormulaC83H76N2
Molecular Weight1101.53 g/mol
Exact Mass1100.60
IUPAC Name6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine
SMILESCc1ccc(CN(c2ccc(-c3ccc(-c4ccc(C5CCCCC5)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C7CCCCC7)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C83H76N2/c1-56-23-25-72(58(3)51-56)55-84(73-46-42-70(43-47-73)68-38-34-66(35-39-68)64-30-26-62(27-31-64)60-15-7-5-8-16-60)82-53-79-76-20-12-14-22-78(76)83(54-80(79)75-19-11-13-21-77(75)82)85(81-50-24-57(2)52-59(81)4)74-48-44-71(45-49-74)69-40-36-67(37-41-69)65-32-28-63(29-33-65)61-17-9-6-10-18-61/h11-14,19-54,60-61H,5-10,15-18,55H2,1-4H3
InChIKeyJCJMXPOGWZJJIL-UHFFFAOYSA-N
XLogP23.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.53
LogP ≤ 523.95
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 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine (CID 91357876) is 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine is Cc1ccc(CN(c2ccc(-c3ccc(-c4ccc(C5CCCCC5)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C7CCCCC7)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1.
What is the InChIKey of 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine?
The InChIKey is JCJMXPOGWZJJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H76N2/c1-56-23-25-72(58(3)51-56)55-84(73-46-42-70(43-47-73)68-38-34-66(35-39-68)64-30-26-62(27-31-64)60-15-7-5-8-16-60)82-53-79-76-20-12-14-22-78(76)83(54-80(79)75-19-11-13-21-77(75)82)85(81-50-24-57(2)52-59(81)4)74-48-44-71(45-49-74)69-40-36-67(37-41-69)65-32-28-63(29-33-65)61-17-9-6-10-18-61/h11-14,19-54,60-61H,5-10,15-18,55H2,1-4H3.
What are the key properties of 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine?
6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine has a molecular weight of 1101.53 g/mol, XLogP of 23.95, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-bis[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]-12-N-(2,4-dimethylphenyl)-6-N-[(2,4-dimethylphenyl)methyl]chrysene-6,12-diamine is sourced from PubChem (CID 91357876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).