10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine

C44H34N2 — CID 89189854

IUPAC10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
SMILESC1=CC(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-c4ccccc4)ccc23)=CCC1
InChIInChI=1S/C44H34N2/c1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36/h1-2,4-10,12-32H,3,11H2
InChIKeyFWFCGYKDAOKCGB-UHFFFAOYSA-N
MW590.77 g/mol
LogP12.50
Rot. Bonds7

About 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine

10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine (PubChem CID 89189854) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
PubChem CID89189854
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
SMILESC1=CC(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-c4ccccc4)ccc23)=CCC1
InChIInChI=1S/C44H34N2/c1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36/h1-2,4-10,12-32H,3,11H2
InChIKeyFWFCGYKDAOKCGB-UHFFFAOYSA-N
XLogP12.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
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-methyl-N,N,2,6-tetraphenylanthracen-9-amine
CID 89284135
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
9-N-naphthalen-2-yl-9-N,10-N,10-N,6-tetraphenyl-1,2-dihydroanthracene-9,10-diamine
CID 70881589
N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 131995472
4-N-cyclohexa-1,5-dien-1-yl-4-N-phenylnaphthalene-1,4-diamine
CID 145158036
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683

Frequently Asked Questions

What is the IUPAC name of 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine?
The IUPAC name of 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine (CID 89189854) is 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine.
What is the SMILES notation for 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine?
The canonical SMILES for 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine is C1=CC(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-c4ccccc4)ccc23)=CCC1.
What is the InChIKey of 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine?
The InChIKey is FWFCGYKDAOKCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2/c1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36/h1-2,4-10,12-32H,3,11H2.
What are the key properties of 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine?
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine has a molecular weight of 590.77 g/mol, XLogP of 12.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 89189854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).