10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

About 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 123524728) has the molecular formula C37H30N4 and a molecular weight of 530.68 g/mol. Its IUPAC name is 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name	10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID	123524728
Molecular Formula	C37H30N4
Molecular Weight	530.68 g/mol
Exact Mass	530.25
IUPAC Name	10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILES	C=CC=CC(=CC)c1nc(-c2ccccc2)nc(-c2cc3c4c(c2)c2ccccc2n4-c2ccccc2C3(C)C)n1
InChI	InChI=1S/C37H30N4/c1-5-7-15-24(6-2)34-38-35(25-16-9-8-10-17-25)40-36(39-34)26-22-28-27-18-11-13-20-31(27)41-32-21-14-12-19-29(32)37(3,4)30(23-26)33(28)41/h5-23H,1H2,2-4H3
InChIKey	UUILDTNCCOBRPW-UHFFFAOYSA-N
XLogP	9.09
TPSA	43.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 123524728) is 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is C=CC=CC(=CC)c1nc(-c2ccccc2)nc(-c2cc3c4c(c2)c2ccccc2n4-c2ccccc2C3(C)C)n1.

What is the InChIKey of 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is UUILDTNCCOBRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4/c1-5-7-15-24(6-2)34-38-35(25-16-9-8-10-17-25)40-36(39-34)26-22-28-27-18-11-13-20-31(27)41-32-21-14-12-19-29(32)37(3,4)30(23-26)33(28)41/h5-23H,1H2,2-4H3.

What are the key properties of 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 530.68 g/mol, XLogP of 9.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 123524728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).