6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine

C78H58N2 — CID 58421128

IUPAC6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)c3ccccc23)c2cc3c4ccccc4c(N(c4ccc(C)cc4C)c4ccc(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C78H58N2/c1-51-31-43-73(53(3)47-51)79(75-45-41-61(63-23-11-15-27-67(63)75)59-37-33-57(34-38-59)55-19-7-5-8-20-55)77-49-71-66-26-14-18-30-70(66)78(50-72(71)65-25-13-17-29-69(65)77)80(74-44-32-52(2)48-54(74)4)76-46-42-62(64-24-12-16-28-68(64)76)60-39-35-58(36-40-60)56-21-9-6-10-22-56/h5-50H,1-4H3
InChIKeyBAAONOZXVJEQAN-UHFFFAOYSA-N
MW1023.34 g/mol
LogP22.29
Rot. Bonds10

About 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine (PubChem CID 58421128) has the molecular formula C78H58N2 and a molecular weight of 1023.34 g/mol. Its IUPAC name is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
PubChem CID58421128
Molecular FormulaC78H58N2
Molecular Weight1023.34 g/mol
Exact Mass1022.46
IUPAC Name6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)c3ccccc23)c2cc3c4ccccc4c(N(c4ccc(C)cc4C)c4ccc(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C78H58N2/c1-51-31-43-73(53(3)47-51)79(75-45-41-61(63-23-11-15-27-67(63)75)59-37-33-57(34-38-59)55-19-7-5-8-20-55)77-49-71-66-26-14-18-30-70(66)78(50-72(71)65-25-13-17-29-69(65)77)80(74-44-32-52(2)48-54(74)4)76-46-42-62(64-24-12-16-28-68(64)76)60-39-35-58(36-40-60)56-21-9-6-10-22-56/h5-50H,1-4H3
InChIKeyBAAONOZXVJEQAN-UHFFFAOYSA-N
XLogP22.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.34
LogP ≤ 522.29
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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Related Compounds

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
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
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine
CID 121322653
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[2-methyl-4-(4-phenylphenyl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 160624932
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
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-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 58421132
N-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphthalen-1-yl]-4-methyl-N-(4-methylnaphthalen-1-yl)naphthalen-1-amine
CID 168837110
1-N,1-N,2-N,2-N-tetrakis(2,4-dimethylphenyl)benzene-1,2-diamine
CID 11813371
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine?
The IUPAC name of 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) is 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]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-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine is Cc1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)c3ccccc23)c2cc3c4ccccc4c(N(c4ccc(C)cc4C)c4ccc(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cc3c3ccccc23)c(C)c1.
What is the InChIKey of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine?
The InChIKey is BAAONOZXVJEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58N2/c1-51-31-43-73(53(3)47-51)79(75-45-41-61(63-23-11-15-27-67(63)75)59-37-33-57(34-38-59)55-19-7-5-8-20-55)77-49-71-66-26-14-18-30-70(66)78(50-72(71)65-25-13-17-29-69(65)77)80(74-44-32-52(2)48-54(74)4)76-46-42-62(64-24-12-16-28-68(64)76)60-39-35-58(36-40-60)56-21-9-6-10-22-56/h5-50H,1-4H3.
What are the key properties of 6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine?
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine has a molecular weight of 1023.34 g/mol, XLogP of 22.29, 10 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-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine is sourced from PubChem (CID 58421128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).