6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

C58H52N2 — CID 143938215

IUPAC6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
SMILESCCC1=C(C)CC(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4cc(C)c(CC)c(C)c4)c4ccc5ccccc5c4)cc3c3ccccc23)C=C1C
InChIInChI=1S/C58H52N2/c1-7-49-37(3)29-47(30-38(49)4)59(45-27-25-41-17-9-11-19-43(41)33-45)57-35-55-52-22-14-16-24-54(52)58(36-56(55)51-21-13-15-23-53(51)57)60(48-31-39(5)50(8-2)40(6)32-48)46-28-26-42-18-10-12-20-44(42)34-46/h9-31,33-36,48H,7-8,32H2,1-6H3
InChIKeyFWVQHAZFRCSWOM-UHFFFAOYSA-N
MW777.07 g/mol
LogP16.68
Rot. Bonds8

About 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine

6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (PubChem CID 143938215) has the molecular formula C58H52N2 and a molecular weight of 777.07 g/mol. Its IUPAC name is 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.

Molecular Properties

Compound Name6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
PubChem CID143938215
Molecular FormulaC58H52N2
Molecular Weight777.07 g/mol
Exact Mass776.41
IUPAC Name6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
SMILESCCC1=C(C)CC(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4cc(C)c(CC)c(C)c4)c4ccc5ccccc5c4)cc3c3ccccc23)C=C1C
InChIInChI=1S/C58H52N2/c1-7-49-37(3)29-47(30-38(49)4)59(45-27-25-41-17-9-11-19-43(41)33-45)57-35-55-52-22-14-16-24-54(52)58(36-56(55)51-21-13-15-23-53(51)57)60(48-31-39(5)50(8-2)40(6)32-48)46-28-26-42-18-10-12-20-44(42)34-46/h9-31,33-36,48H,7-8,32H2,1-6H3
InChIKeyFWVQHAZFRCSWOM-UHFFFAOYSA-N
XLogP16.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine with MolForge

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Related Compounds

6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143938191
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 143676906
6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-dinaphthalen-2-yl-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis(3-phenylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158234025
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
CID 146819337
CID 146819337
N,N-bis(3-methylphenyl)chrysen-6-amine
CID 23520689
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
4-naphthalen-1-yl-N,N-dinaphthalen-2-ylnaphthalen-1-amine
CID 59372354
1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
CID 170410643
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
3-N,6-N-dinaphthalen-1-yl-3-N,6-N-diphenylchrysene-3,6-diamine
CID 170410600

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?
The IUPAC name of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine (CID 143938215) is 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine.
What is the SMILES notation for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?
The canonical SMILES for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is CCC1=C(C)CC(N(c2ccc3ccccc3c2)c2cc3c4ccccc4c(N(c4cc(C)c(CC)c(C)c4)c4ccc5ccccc5c4)cc3c3ccccc23)C=C1C.
What is the InChIKey of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?
The InChIKey is FWVQHAZFRCSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2/c1-7-49-37(3)29-47(30-38(49)4)59(45-27-25-41-17-9-11-19-43(41)33-45)57-35-55-52-22-14-16-24-54(52)58(36-56(55)51-21-13-15-23-53(51)57)60(48-31-39(5)50(8-2)40(6)32-48)46-28-26-42-18-10-12-20-44(42)34-46/h9-31,33-36,48H,7-8,32H2,1-6H3.
What are the key properties of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine?
6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine has a molecular weight of 777.07 g/mol, XLogP of 16.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-12-N-(4-ethyl-3,5-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine is sourced from PubChem (CID 143938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).