4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C42H33N5 — CID 88946936

About 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 88946936) has the molecular formula C42H33N5 and a molecular weight of 607.76 g/mol. Its IUPAC name is 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 88946936
• Molecular Formula: C42H33N5
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.27
• IUPAC Name: 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c5cccc6c5n(c4c3)-c3ncccc3C6(C)C)cc2)n1
• InChI: InChI=1S/C42H33N5/c1-5-6-8-13-27(2)38-44-39(29-14-9-7-10-15-29)46-40(45-38)30-21-19-28(20-22-30)31-23-24-32-33-16-11-17-34-37(33)47(36(32)26-31)41-35(42(34,3)4)18-12-25-43-41/h5-26H,1H2,2-4H3/b8-6-,27-13+
• InChIKey: OEIYBARHUBLCBZ-XXVICXCASA-N
• XLogP: 10.15
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 88946936) is 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c5cccc6c5n(c4c3)-c3ncccc3C6(C)C)cc2)n1.

What is the InChIKey of 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is OEIYBARHUBLCBZ-XXVICXCASA-N. The full InChI is InChI=1S/C42H33N5/c1-5-6-8-13-27(2)38-44-39(29-14-9-7-10-15-29)46-40(45-38)30-21-19-28(20-22-30)31-23-24-32-33-16-11-17-34-37(33)47(36(32)26-31)41-35(42(34,3)4)18-12-25-43-41/h5-26H,1H2,2-4H3/b8-6-,27-13+.

What are the key properties of 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 607.76 g/mol, XLogP of 10.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 88946936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).