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

C84H82N2 — CID 88552464

IUPAC6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4cc5c6ccccc6c(N(c6ccc(-c7ccc(-c8ccc(CCCCCCC)cc8)cc7)cc6)c6ccc(C)cc6C)cc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C84H82N2/c1-7-9-11-13-15-21-63-29-33-65(34-30-63)67-37-41-69(42-38-67)71-45-49-73(50-46-71)85(81-53-27-59(3)55-61(81)5)83-57-79-76-24-18-20-26-78(76)84(58-80(79)75-23-17-19-25-77(75)83)86(82-54-28-60(4)56-62(82)6)74-51-47-72(48-52-74)70-43-39-68(40-44-70)66-35-31-64(32-36-66)22-16-14-12-10-8-2/h17-20,23-58H,7-16,21-22H2,1-6H3
InChIKeyNGPLGYSWZGKFAM-UHFFFAOYSA-N
MW1119.59 g/mol
LogP25.01
Rot. Bonds22

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

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine (PubChem CID 88552464) has the molecular formula C84H82N2 and a molecular weight of 1119.59 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine
PubChem CID88552464
Molecular FormulaC84H82N2
Molecular Weight1119.59 g/mol
Exact Mass1118.65
IUPAC Name6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4cc5c6ccccc6c(N(c6ccc(-c7ccc(-c8ccc(CCCCCCC)cc8)cc7)cc6)c6ccc(C)cc6C)cc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C84H82N2/c1-7-9-11-13-15-21-63-29-33-65(34-30-63)67-37-41-69(42-38-67)71-45-49-73(50-46-71)85(81-53-27-59(3)55-61(81)5)83-57-79-76-24-18-20-26-78(76)84(58-80(79)75-23-17-19-25-77(75)83)86(82-54-28-60(4)56-62(82)6)74-51-47-72(48-52-74)70-43-39-68(40-44-70)66-35-31-64(32-36-66)22-16-14-12-10-8-2/h17-20,23-58H,7-16,21-22H2,1-6H3
InChIKeyNGPLGYSWZGKFAM-UHFFFAOYSA-N
XLogP25.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.59
LogP ≤ 525.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 58421132
N-(2,4-dimethylphenyl)-N-(4-hexylphenyl)-2,4-dimethylaniline
CID 101458164
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 58142219
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
CID 140561610
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
CID 58421128
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
N-[4-[4-[4-(4-butyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(4-propylphenyl)aniline
CID 59203915
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine
CID 88536038

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine (CID 88552464) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine is CCCCCCCc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4cc5c6ccccc6c(N(c6ccc(-c7ccc(-c8ccc(CCCCCCC)cc8)cc7)cc6)c6ccc(C)cc6C)cc5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine?
The InChIKey is NGPLGYSWZGKFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N2/c1-7-9-11-13-15-21-63-29-33-65(34-30-63)67-37-41-69(42-38-67)71-45-49-73(50-46-71)85(81-53-27-59(3)55-61(81)5)83-57-79-76-24-18-20-26-78(76)84(58-80(79)75-23-17-19-25-77(75)83)86(82-54-28-60(4)56-62(82)6)74-51-47-72(48-52-74)70-43-39-68(40-44-70)66-35-31-64(32-36-66)22-16-14-12-10-8-2/h17-20,23-58H,7-16,21-22H2,1-6H3.
What are the key properties of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine?
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine has a molecular weight of 1119.59 g/mol, XLogP of 25.01, 22 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(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine is sourced from PubChem (CID 88552464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).