N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline

C50H40N2 — CID 71012747

IUPACN-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc35)CCC=C4)cc2)C=C1
InChIInChI=1S/C50H40N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-15,17-19,21-27,29-36,40H,16,20,28H2
InChIKeyJTFOZXHMMUFQFI-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.63
Rot. Bonds8

About N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline

N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline (PubChem CID 71012747) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
PubChem CID71012747
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc35)CCC=C4)cc2)C=C1
InChIInChI=1S/C50H40N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-15,17-19,21-27,29-36,40H,16,20,28H2
InChIKeyJTFOZXHMMUFQFI-UHFFFAOYSA-N
XLogP13.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
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
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline
CID 163485486
4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
CID 89083595
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
10-N-cyclohexa-2,4-dien-1-yl-2-(5,6-dihydronaphthalen-2-yl)-6-naphthalen-2-yl-9-N,9-N,10-N-triphenylanthracene-9,10-diamine
CID 89151926
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
dimethyl-methylidene-[4-[10-(4-phenylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-λ5-phosphane
CID 166895339
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline (CID 71012747) is N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline is C1=CCC(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc35)CCC=C4)cc2)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline?
The InChIKey is JTFOZXHMMUFQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-15,17-19,21-27,29-36,40H,16,20,28H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline?
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline has a molecular weight of 668.88 g/mol, XLogP of 13.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline is sourced from PubChem (CID 71012747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).