9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine

C39H32N2 — CID 130240765

IUPAC9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
SMILESC=C1C=CC(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)=CC1
InChIInChI=1S/C39H32N2/c1-29-25-27-33(28-26-29)41(32-19-9-4-10-20-32)39-36-23-13-11-21-34(36)38(35-22-12-14-24-37(35)39)40(30-15-5-2-6-16-30)31-17-7-3-8-18-31/h2-13,15-23,25,27-28H,1,14,24,26H2
InChIKeyKLUPQNPWBFVXSC-UHFFFAOYSA-N
MW528.70 g/mol
LogP10.81
Rot. Bonds6

About 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine

9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine (PubChem CID 130240765) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
PubChem CID130240765
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Name9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
SMILESC=C1C=CC(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)=CC1
InChIInChI=1S/C39H32N2/c1-29-25-27-33(28-26-29)41(32-19-9-4-10-20-32)39-36-23-13-11-21-34(36)38(35-22-12-14-24-37(35)39)40(30-15-5-2-6-16-30)31-17-7-3-8-18-31/h2-13,15-23,25,27-28H,1,14,24,26H2
InChIKeyKLUPQNPWBFVXSC-UHFFFAOYSA-N
XLogP10.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

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Related Compounds

9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
CID 166844824
9-N-naphthalen-2-yl-9-N,10-N,10-N,6-tetraphenyl-1,2-dihydroanthracene-9,10-diamine
CID 70881589
9-N-[4-[7-[[10-(dinaphthalen-2-ylamino)-6-phenyl-3,4-dihydroanthracen-9-yl]-naphthalen-2-ylamino]naphthalen-2-yl]phenyl]-9-N,10-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 91240988
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 89187245
N,N-diphenyl-3,4-dihydrochrysen-6-amine
CID 89056693
4-N-cyclohexa-1,5-dien-1-yl-4-N-phenylnaphthalene-1,4-diamine
CID 145158036
N-(4-carbazol-9-ylphenyl)-N-cyclohexa-1,5-dien-1-yl-10-(3-methyl-10-naphthalen-1-ylanthracen-9-yl)-1,2-dihydroanthracen-9-amine
CID 163564049
4-methyl-N,N-diphenyl-5-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-amine
CID 167246239
12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
CID 89065106
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
9,10-dichloro-1,2-dihydroanthracene
CID 154158053

Frequently Asked Questions

What is the IUPAC name of 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The IUPAC name of 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine (CID 130240765) is 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine.
What is the SMILES notation for 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The canonical SMILES for 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine is C=C1C=CC(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)=CC1.
What is the InChIKey of 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The InChIKey is KLUPQNPWBFVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2/c1-29-25-27-33(28-26-29)41(32-19-9-4-10-20-32)39-36-23-13-11-21-34(36)38(35-22-12-14-24-37(35)39)40(30-15-5-2-6-16-30)31-17-7-3-8-18-31/h2-13,15-23,25,27-28H,1,14,24,26H2.
What are the key properties of 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine has a molecular weight of 528.70 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine is sourced from PubChem (CID 130240765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).