10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C29H18N4 — CID 163388356

About 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 163388356) has the molecular formula C29H18N4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 163388356
• Molecular Formula: C29H18N4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.15
• IUPAC Name: 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3c(n2)c2ccccc2c2nc4ccccc4n23)cc1
• InChI: InChI=1S/C29H18N4/c1-3-11-19(12-4-1)25-27-26(32-28(31-25)20-13-5-2-6-14-20)21-15-7-8-16-22(21)29-30-23-17-9-10-18-24(23)33(27)29/h1-18H
• InChIKey: SRVZFPXSQODNOJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	6.92
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 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 163388356) is 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)c3c(n2)c2ccccc2c2nc4ccccc4n23)cc1.

What is the InChIKey of 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is SRVZFPXSQODNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4/c1-3-11-19(12-4-1)25-27-26(32-28(31-25)20-13-5-2-6-14-20)21-15-7-8-16-22(21)29-30-23-17-9-10-18-24(23)33(27)29/h1-18H.

What are the key properties of 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 422.49 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12-diphenyl-9,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 163388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).