(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine

C46H45N3S — CID 146671654

IUPAC(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine
SMILESC/C(=C\C(=C/N)S(C1=CCCC=C1)(C1=Cc2c(n(C3=CC=CC(c4ccccc4)N3)c3ccccc23)CC1)c1ccccc1)C1=CCCC=C1
InChIInChI=1S/C46H45N3S/c1-34(35-17-6-2-7-18-35)31-40(33-47)50(37-21-10-4-11-22-37,38-23-12-5-13-24-38)39-29-30-45-42(32-39)41-25-14-15-27-44(41)49(45)46-28-16-26-43(48-46)36-19-8-3-9-20-36/h3-4,6,8-12,14-28,31-33,43,48H,2,5,7,13,29-30,47H2,1H3/b34-31+,40-33+
InChIKeyOQFJYXUACQJGEY-ZBVFTNSSSA-N
MW671.95 g/mol
LogP11.75
Rot. Bonds8

About (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine

(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine (PubChem CID 146671654) has the molecular formula C46H45N3S and a molecular weight of 671.95 g/mol. Its IUPAC name is (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine
PubChem CID146671654
Molecular FormulaC46H45N3S
Molecular Weight671.95 g/mol
Exact Mass671.33
IUPAC Name(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine
SMILESC/C(=C\C(=C/N)S(C1=CCCC=C1)(C1=Cc2c(n(C3=CC=CC(c4ccccc4)N3)c3ccccc23)CC1)c1ccccc1)C1=CCCC=C1
InChIInChI=1S/C46H45N3S/c1-34(35-17-6-2-7-18-35)31-40(33-47)50(37-21-10-4-11-22-37,38-23-12-5-13-24-38)39-29-30-45-42(32-39)41-25-14-15-27-44(41)49(45)46-28-16-26-43(48-46)36-19-8-3-9-20-36/h3-4,6,8-12,14-28,31-33,43,48H,2,5,7,13,29-30,47H2,1H3/b34-31+,40-33+
InChIKeyOQFJYXUACQJGEY-ZBVFTNSSSA-N
XLogP11.75
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.95
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine (CID 146671654) is (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine is C/C(=C\C(=C/N)S(C1=CCCC=C1)(C1=Cc2c(n(C3=CC=CC(c4ccccc4)N3)c3ccccc23)CC1)c1ccccc1)C1=CCCC=C1.
What is the InChIKey of (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine?
The InChIKey is OQFJYXUACQJGEY-ZBVFTNSSSA-N. The full InChI is InChI=1S/C46H45N3S/c1-34(35-17-6-2-7-18-35)31-40(33-47)50(37-21-10-4-11-22-37,38-23-12-5-13-24-38)39-29-30-45-42(32-39)41-25-14-15-27-44(41)49(45)46-28-16-26-43(48-46)36-19-8-3-9-20-36/h3-4,6,8-12,14-28,31-33,43,48H,2,5,7,13,29-30,47H2,1H3/b34-31+,40-33+.
What are the key properties of (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine?
(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine has a molecular weight of 671.95 g/mol, XLogP of 11.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 146671654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).