3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C53H33N5 — CID 129123256

About 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123256) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123256
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc3c4ccccc4nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8n(-c8ccccc8)c67)cc5)cc4)n3n2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-13-36(14-4-1)47-33-49-42-18-7-10-20-45(42)55-53(58(49)56-47)38-29-25-35(26-30-38)34-23-27-37(28-24-34)51-44-32-31-41-40-17-9-12-22-48(40)57(39-15-5-2-6-16-39)52(41)50(44)43-19-8-11-21-46(43)54-51/h1-33H
• InChIKey: HEKVDRUDJLUQMS-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.35
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 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123256) is 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2cc3c4ccccc4nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8n(-c8ccccc8)c67)cc5)cc4)n3n2)cc1.

What is the InChIKey of 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is HEKVDRUDJLUQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-3-13-36(14-4-1)47-33-49-42-18-7-10-20-45(42)55-53(58(49)56-47)38-29-25-35(26-30-38)34-23-27-37(28-24-34)51-44-32-31-41-40-17-9-12-22-48(40)57(39-15-5-2-6-16-39)52(41)50(44)43-19-8-11-21-46(43)54-51/h1-33H.

What are the key properties of 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 739.88 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).