1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine

C40H34N2 — CID 89097008

IUPAC1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c4c2ccc2ccc(N(c5ccccc5)C5C=CC=CC5)c(c24)CC3)=C1
InChIInChI=1S/C40H34N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-11,13-15,17-19,22-24,26-28,32H,12,16,20-21,25H2
InChIKeyFGZFEZJTCYXFSU-UHFFFAOYSA-N
MW542.73 g/mol
LogP10.49
Rot. Bonds6

About 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine

1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine (PubChem CID 89097008) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
PubChem CID89097008
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c4c2ccc2ccc(N(c5ccccc5)C5C=CC=CC5)c(c24)CC3)=C1
InChIInChI=1S/C40H34N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-11,13-15,17-19,22-24,26-28,32H,12,16,20-21,25H2
InChIKeyFGZFEZJTCYXFSU-UHFFFAOYSA-N
XLogP10.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
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
3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
CID 170177812
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 167154520
1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine
CID 167065646
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
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-2,4-dien-1-yl-N-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 166978725
2-N-cyclohexa-2,4-dien-1-yl-2-N-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-3-phenylphenyl]-8-N-phenyl-8-N-[3-phenyl-4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189597
12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
CID 156554685
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine (CID 89097008) is 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine is C1=CCCC(N(c2ccccc2)c2ccc3c4c2ccc2ccc(N(c5ccccc5)C5C=CC=CC5)c(c24)CC3)=C1.
What is the InChIKey of 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The InChIKey is FGZFEZJTCYXFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-11,13-15,17-19,22-24,26-28,32H,12,16,20-21,25H2.
What are the key properties of 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine has a molecular weight of 542.73 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine is sourced from PubChem (CID 89097008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).