2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran

C51H40N2O — CID 142352973

IUPAC2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran
SMILESCC(c1ccccc1)c1cccc2oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12.[H]/N=C(\N)c1ccccc1C1C=CC=CC1
InChIInChI=1S/C38H26O.C13H14N2/c1-24(25-10-3-2-4-11-25)28-16-9-17-37-38(28)35-23-27(19-21-36(35)39-37)26-18-20-33-31-14-6-5-12-29(31)30-13-7-8-15-32(30)34(33)22-26;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h2-24H,1H3;1-6,8-10H,7H2,(H3,14,15)
InChIKeyUQVKIHKLEYPVHW-UHFFFAOYSA-N
MW696.89 g/mol
LogP13.43
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran

2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran (PubChem CID 142352973) has the molecular formula C51H40N2O and a molecular weight of 696.89 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran
PubChem CID142352973
Molecular FormulaC51H40N2O
Molecular Weight696.89 g/mol
Exact Mass696.31
IUPAC Name2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran
SMILESCC(c1ccccc1)c1cccc2oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12.[H]/N=C(\N)c1ccccc1C1C=CC=CC1
InChIInChI=1S/C38H26O.C13H14N2/c1-24(25-10-3-2-4-11-25)28-16-9-17-37-38(28)35-23-27(19-21-36(35)39-37)26-18-20-33-31-14-6-5-12-29(31)30-13-7-8-15-32(30)34(33)22-26;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h2-24H,1H3;1-6,8-10H,7H2,(H3,14,15)
InChIKeyUQVKIHKLEYPVHW-UHFFFAOYSA-N
XLogP13.43
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
1-propan-2-yl-7-triphenylen-2-yldibenzofuran
CID 164787333
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
4-cyclohexa-2,4-dien-1-yl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 58569514
8-(2,5-diphenylphenyl)dibenzofuran-1-carboximidamide;(2-phenylphenyl)methanamine;toluene
CID 145447469
2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
CID 135234015
3-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[4-(8-phenyldibenzofuran-2-yl)phenyl]indole
CID 126620697
2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174259861
N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine
CID 163664796
N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
CID 170248532
4-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,5-dien-1-yl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 144583029

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran (CID 142352973) is 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran is CC(c1ccccc1)c1cccc2oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12.[H]/N=C(\N)c1ccccc1C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran?
The InChIKey is UQVKIHKLEYPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O.C13H14N2/c1-24(25-10-3-2-4-11-25)28-16-9-17-37-38(28)35-23-27(19-21-36(35)39-37)26-18-20-33-31-14-6-5-12-29(31)30-13-7-8-15-32(30)34(33)22-26;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h2-24H,1H3;1-6,8-10H,7H2,(H3,14,15).
What are the key properties of 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran?
2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran has a molecular weight of 696.89 g/mol, XLogP of 13.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran is sourced from PubChem (CID 142352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).