N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline

C54H45N — CID 89083805

IUPACN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3c(C4=CCC(c5ccccc5)CC4)cc(-c4ccccc4)c4c5c(c6ccccc6c34)CCC=C5)cc2)=CCC1
InChIInChI=1S/C54H45N/c1-5-17-38(18-6-1)39-29-31-41(32-30-39)50-37-51(40-19-7-2-8-20-40)53-48-27-15-13-25-46(48)47-26-14-16-28-49(47)54(53)52(50)42-33-35-45(36-34-42)55(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-3,5-11,14-24,26-28,31,33-37,39H,4,12-13,25,29-30,32H2
InChIKeyAUCJRMFHBZDKQY-UHFFFAOYSA-N
MW707.96 g/mol
LogP15.01
Rot. Bonds7

About N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline

N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline (PubChem CID 89083805) has the molecular formula C54H45N and a molecular weight of 707.96 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline
PubChem CID89083805
Molecular FormulaC54H45N
Molecular Weight707.96 g/mol
Exact Mass707.36
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3c(C4=CCC(c5ccccc5)CC4)cc(-c4ccccc4)c4c5c(c6ccccc6c34)CCC=C5)cc2)=CCC1
InChIInChI=1S/C54H45N/c1-5-17-38(18-6-1)39-29-31-41(32-30-39)50-37-51(40-19-7-2-8-20-40)53-48-27-15-13-25-46(48)47-26-14-16-28-49(47)54(53)52(50)42-33-35-45(36-34-42)55(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-3,5-11,14-24,26-28,31,33-37,39H,4,12-13,25,29-30,32H2
InChIKeyAUCJRMFHBZDKQY-UHFFFAOYSA-N
XLogP15.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
CID 89083504
N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine
CID 89083897
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline
CID 89086363
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
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
21-[10-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),11,15,17,19,21-decaene
CID 167515742
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
N-[4-[10-(5,6-dihydronaphthalen-1-yl)-2,4,7-triphenyltriphenylen-1-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 89083534
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline (CID 89083805) is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline is C1=CC(N(c2ccccc2)c2ccc(-c3c(C4=CCC(c5ccccc5)CC4)cc(-c4ccccc4)c4c5c(c6ccccc6c34)CCC=C5)cc2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline?
The InChIKey is AUCJRMFHBZDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N/c1-5-17-38(18-6-1)39-29-31-41(32-30-39)50-37-51(40-19-7-2-8-20-40)53-48-27-15-13-25-46(48)47-26-14-16-28-49(47)54(53)52(50)42-33-35-45(36-34-42)55(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-3,5-11,14-24,26-28,31,33-37,39H,4,12-13,25,29-30,32H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline?
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline has a molecular weight of 707.96 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline is sourced from PubChem (CID 89083805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).