14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C64H43N3O — CID 163519159

About 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 163519159) has the molecular formula C64H43N3O and a molecular weight of 870.07 g/mol. Its IUPAC name is 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 163519159
• Molecular Formula: C64H43N3O
• Molecular Weight: 870.07 g/mol
• Exact Mass: 869.34
• IUPAC Name: 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1CC=CC=C1c1nc2ccccc2c2c(-c3cccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)c3c(cc12)oc1ccccc13
• InChI: InChI=1S/C64H43N3O/c1-40-18-8-9-27-47(40)63-54-38-59-62(53-31-13-15-33-58(53)68-59)60(61(54)52-30-12-14-32-55(52)65-63)46-26-17-24-44(37-46)48-34-35-51(50-29-11-10-28-49(48)50)57-39-56(66-64(67-57)42-21-6-3-7-22-42)45-25-16-23-43(36-45)41-19-4-2-5-20-41/h2-17,19-40H,18H2,1H3
• InChIKey: DJGWFNKTLGYKJQ-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.07
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 163519159) is 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1CC=CC=C1c1nc2ccccc2c2c(-c3cccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)c3c(cc12)oc1ccccc13.

What is the InChIKey of 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is DJGWFNKTLGYKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N3O/c1-40-18-8-9-27-47(40)63-54-38-59-62(53-31-13-15-33-58(53)68-59)60(61(54)52-30-12-14-32-55(52)65-63)46-26-17-24-44(37-46)48-34-35-51(50-29-11-10-28-49(48)50)57-39-56(66-64(67-57)42-21-6-3-7-22-42)45-25-16-23-43(36-45)41-19-4-2-5-20-41/h2-17,19-40H,18H2,1H3.

What are the key properties of 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 870.07 g/mol, XLogP of 17.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 163519159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).