9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine

C39H34N2 — CID 166844824

IUPAC9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
SMILESCC1C=C(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)C=CC1
InChIInChI=1S/C39H34N2/c1-29-16-15-23-33(28-29)41(32-21-9-4-10-22-32)39-36-26-13-11-24-34(36)38(35-25-12-14-27-37(35)39)40(30-17-5-2-6-18-30)31-19-7-3-8-20-31/h2-13,15,17-26,28-29H,14,16,27H2,1H3
InChIKeyNPFIMZDIWFALBJ-UHFFFAOYSA-N
MW530.72 g/mol
LogP10.89
Rot. Bonds6

About 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine

9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine (PubChem CID 166844824) has the molecular formula C39H34N2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
PubChem CID166844824
Molecular FormulaC39H34N2
Molecular Weight530.72 g/mol
Exact Mass530.27
IUPAC Name9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
SMILESCC1C=C(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)C=CC1
InChIInChI=1S/C39H34N2/c1-29-16-15-23-33(28-29)41(32-21-9-4-10-22-32)39-36-26-13-11-24-34(36)38(35-25-12-14-27-37(35)39)40(30-17-5-2-6-18-30)31-19-7-3-8-20-31/h2-13,15,17-26,28-29H,14,16,27H2,1H3
InChIKeyNPFIMZDIWFALBJ-UHFFFAOYSA-N
XLogP10.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 510.89
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-(4-methylidenecyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
CID 130240765
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
1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 166657814
7-N-[8-(N-(3-methylcyclohexa-1,5-dien-1-yl)anilino)dibenzofuran-3-yl]-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 129194485
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
N-cyclohexa-1,3-dien-1-yl-4-methyl-N-(3-methylcyclohexa-1,5-dien-1-yl)aniline
CID 90760439
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
N-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-N-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]carbazol-3-amine
CID 152825052
N-[4-[6-([1]benzofuro[3,2-c]carbazol-5-yl)-1,2-dihydrocarbazol-9-yl]phenyl]-N-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-2-amine
CID 144601209
N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine
CID 89104741
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

Frequently Asked Questions

What is the IUPAC name of 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The IUPAC name of 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine (CID 166844824) is 9-N-(3-methylcyclohexa-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-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The canonical SMILES for 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine is CC1C=C(N(c2ccccc2)c2c3c(c(N(c4ccccc4)c4ccccc4)c4ccccc24)C=CCC3)C=CC1.
What is the InChIKey of 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
The InChIKey is NPFIMZDIWFALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2/c1-29-16-15-23-33(28-29)41(32-21-9-4-10-22-32)39-36-26-13-11-24-34(36)38(35-25-12-14-27-37(35)39)40(30-17-5-2-6-18-30)31-19-7-3-8-20-31/h2-13,15,17-26,28-29H,14,16,27H2,1H3.
What are the key properties of 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine?
9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine has a molecular weight of 530.72 g/mol, XLogP of 10.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine is sourced from PubChem (CID 166844824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).