2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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

C65H40N4O — CID 155246992

About 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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

2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 155246992) has the molecular formula C65H40N4O and a molecular weight of 893.06 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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: 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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: 155246992
• Molecular Formula: C65H40N4O
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.32
• IUPAC Name: 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)c4)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C65H40N4O/c1-3-17-41(18-4-1)55-40-56(68-65(67-55)43-33-35-48(36-34-43)69-57-30-12-8-25-49(57)50-26-9-13-31-58(50)69)46-23-15-21-44(37-46)45-22-16-24-47(38-45)61-62-51-27-7-11-29-54(51)66-64(42-19-5-2-6-20-42)53(62)39-60-63(61)52-28-10-14-32-59(52)70-60/h1-40H
• InChIKey: KNSYNWSLZUIYIA-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 155246992) is 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 c1ccc(-c2cc(-c3cccc(-c4cccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)c4)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.

What is the InChIKey of 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 KNSYNWSLZUIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4O/c1-3-17-41(18-4-1)55-40-56(68-65(67-55)43-33-35-48(36-34-43)69-57-30-12-8-25-49(57)50-26-9-13-31-58(50)69)46-23-15-21-44(37-46)45-22-16-24-47(38-45)61-62-51-27-7-11-29-54(51)66-64(42-19-5-2-6-20-42)53(62)39-60-63(61)52-28-10-14-32-59(52)70-60/h1-40H.

What are the key properties of 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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?

2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 893.06 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-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 155246992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).