5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane

C35H36N2 — CID 145333930

IUPAC5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane
SMILESC=C(C)c1ccc2c3c(n(C4=CC(c5ccccc5)NC(c5ccccc5)=C4)c2c1)C=CCCC3.CC
InChIInChI=1S/C33H30N2.C2H6/c1-23(2)26-18-19-29-28-16-10-5-11-17-32(28)35(33(29)20-26)27-21-30(24-12-6-3-7-13-24)34-31(22-27)25-14-8-4-9-15-25;1-2/h3-4,6-9,11-15,17-22,30,34H,1,5,10,16H2,2H3;1-2H3
InChIKeyJXLQFWMXBVUROU-UHFFFAOYSA-N
MW484.69 g/mol
LogP9.28
Rot. Bonds4

About 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane

5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane (PubChem CID 145333930) has the molecular formula C35H36N2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane.

Molecular Properties

Compound Name5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane
PubChem CID145333930
Molecular FormulaC35H36N2
Molecular Weight484.69 g/mol
Exact Mass484.29
IUPAC Name5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane
SMILESC=C(C)c1ccc2c3c(n(C4=CC(c5ccccc5)NC(c5ccccc5)=C4)c2c1)C=CCCC3.CC
InChIInChI=1S/C33H30N2.C2H6/c1-23(2)26-18-19-29-28-16-10-5-11-17-32(28)35(33(29)20-26)27-21-30(24-12-6-3-7-13-24)34-31(22-27)25-14-8-4-9-15-25;1-2/h3-4,6-9,11-15,17-22,30,34H,1,5,10,16H2,2H3;1-2H3
InChIKeyJXLQFWMXBVUROU-UHFFFAOYSA-N
XLogP9.28
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane?
The IUPAC name of 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane (CID 145333930) is 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane.
What is the SMILES notation for 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane?
The canonical SMILES for 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane is C=C(C)c1ccc2c3c(n(C4=CC(c5ccccc5)NC(c5ccccc5)=C4)c2c1)C=CCCC3.CC.
What is the InChIKey of 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane?
The InChIKey is JXLQFWMXBVUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2.C2H6/c1-23(2)26-18-19-29-28-16-10-5-11-17-32(28)35(33(29)20-26)27-21-30(24-12-6-3-7-13-24)34-31(22-27)25-14-8-4-9-15-25;1-2/h3-4,6-9,11-15,17-22,30,34H,1,5,10,16H2,2H3;1-2H3.
What are the key properties of 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane?
5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane has a molecular weight of 484.69 g/mol, XLogP of 9.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-3-prop-1-en-2-yl-9,10-dihydro-8H-cyclohepta[b]indole;ethane is sourced from PubChem (CID 145333930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).