4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine

C52H40N4 — CID 166714218

IUPAC4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C\C1=C(C)C2=CC=CC(C3=CC=C(N(c4ccccc4)c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)CC=C3)c3cccc1c32
InChIInChI=1S/C52H40N4/c1-3-4-19-43-36(2)44-20-13-21-45(47-23-14-22-46(43)52(44)47)38-15-12-18-41(31-28-38)56(40-16-6-5-7-17-40)42-29-26-37(27-30-42)39-34-50(48-24-8-10-32-53-48)55-51(35-39)49-25-9-11-33-54-49/h3-17,19-35,45H,1,18H2,2H3/b19-4-
InChIKeyHYTQIDKETKHSNU-PVOVUMCXSA-N
MW720.92 g/mol
LogP13.05
Rot. Bonds9

About 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine

4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine (PubChem CID 166714218) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine
PubChem CID166714218
Molecular FormulaC52H40N4
Molecular Weight720.92 g/mol
Exact Mass720.33
IUPAC Name4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C\C1=C(C)C2=CC=CC(C3=CC=C(N(c4ccccc4)c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)CC=C3)c3cccc1c32
InChIInChI=1S/C52H40N4/c1-3-4-19-43-36(2)44-20-13-21-45(47-23-14-22-46(43)52(44)47)38-15-12-18-41(31-28-38)56(40-16-6-5-7-17-40)42-29-26-37(27-30-42)39-34-50(48-24-8-10-32-53-48)55-51(35-39)49-25-9-11-33-54-49/h3-17,19-35,45H,1,18H2,2H3/b19-4-
InChIKeyHYTQIDKETKHSNU-PVOVUMCXSA-N
XLogP13.05
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine (CID 166714218) is 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine is C=C/C=C\C1=C(C)C2=CC=CC(C3=CC=C(N(c4ccccc4)c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)CC=C3)c3cccc1c32.
What is the InChIKey of 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is HYTQIDKETKHSNU-PVOVUMCXSA-N. The full InChI is InChI=1S/C52H40N4/c1-3-4-19-43-36(2)44-20-13-21-45(47-23-14-22-46(43)52(44)47)38-15-12-18-41(31-28-38)56(40-16-6-5-7-17-40)42-29-26-37(27-30-42)39-34-50(48-24-8-10-32-53-48)55-51(35-39)49-25-9-11-33-54-49/h3-17,19-35,45H,1,18H2,2H3/b19-4-.
What are the key properties of 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine?
4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 720.92 g/mol, XLogP of 13.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-9-tricyclo[6.4.1.04,13]trideca-1(12),2,4,6,8(13),10-hexaenyl]-N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-N-phenylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 166714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).