1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine

C50H38N2 — CID 88987374

IUPAC1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCC1C=C(N(C)c2ccc3c4cccc5cccc(c6cccc2c63)c54)C=CC1N(c1cccc(-c2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C50H38N2/c1-33-31-38(51(2)47-30-28-44-42-23-10-18-36-17-9-22-41(49(36)42)43-24-12-25-45(47)50(43)44)27-29-46(33)52(48-26-11-16-35-15-6-7-21-40(35)48)39-20-8-19-37(32-39)34-13-4-3-5-14-34/h3-33,46H,1-2H3
InChIKeyCTLAOHUOJWILJI-UHFFFAOYSA-N
MW666.87 g/mol
LogP13.29
Rot. Bonds6

About 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine

1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 88987374) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID88987374
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC Name1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCC1C=C(N(C)c2ccc3c4cccc5cccc(c6cccc2c63)c54)C=CC1N(c1cccc(-c2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C50H38N2/c1-33-31-38(51(2)47-30-28-44-42-23-10-18-36-17-9-22-41(49(36)42)43-24-12-25-45(47)50(43)44)27-29-46(33)52(48-26-11-16-35-15-6-7-21-40(35)48)39-20-8-19-37(32-39)34-13-4-3-5-14-34/h3-33,46H,1-2H3
InChIKeyCTLAOHUOJWILJI-UHFFFAOYSA-N
XLogP13.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline
CID 70807022
N-methyl-N-naphthalen-2-ylperylen-3-amine
CID 89072602
N-methyl-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 70877197
1-N-methyl-4-N,4-N-diphenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-naphthalen-1-yl-4-N,4-N-diphenylbenzene-1,4-diamine;1-N-methyl-1-N-naphthalen-2-yl-4-N,4-N-diphenylbenzene-1,4-diamine
CID 159975441
1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-naphthalen-2-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-1-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158106660
1-N-methyl-1-N-naphthalen-1-yl-4-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59431568
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine;N-methyl-N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 159163258
1-N-anthracen-2-yl-1-N-methyl-4-N-naphthalen-1-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N-naphthalen-1-yl-1-N-phenanthren-9-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 157084085
N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine
CID 89029123
N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine
CID 88987275
N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 166859975
1-N-methyl-1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-4-N-(3-phenylphenyl)benzene-1,4-diamine
CID 59431943

Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine (CID 88987374) is 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine is CC1C=C(N(C)c2ccc3c4cccc5cccc(c6cccc2c63)c54)C=CC1N(c1cccc(-c2ccccc2)c1)c1cccc2ccccc12.
What is the InChIKey of 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is CTLAOHUOJWILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-33-31-38(51(2)47-30-28-44-42-23-10-18-36-17-9-22-41(49(36)42)43-24-12-25-45(47)50(43)44)27-29-46(33)52(48-26-11-16-35-15-6-7-21-40(35)48)39-20-8-19-37(32-39)34-13-4-3-5-14-34/h3-33,46H,1-2H3.
What are the key properties of 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine?
1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 666.87 g/mol, XLogP of 13.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 88987374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).