12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

C41H23N3O2 — CID 170063919

About 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 170063919) has the molecular formula C41H23N3O2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
• PubChem CID: 170063919
• Molecular Formula: C41H23N3O2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6oc5c5oc6ccccc6c45)cc3)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C41H23N3O2/c1-2-11-25(12-3-1)35-31-23-22-24-10-4-5-13-28(24)37(31)44-41(43-35)27-20-18-26(19-21-27)36-34-29-14-6-8-16-32(29)45-39(34)40-38(42-36)30-15-7-9-17-33(30)46-40/h1-23H
• InChIKey: DYBDCTCRXLSDTI-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	10.98
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 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The IUPAC name of 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (CID 170063919) is 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

What is the SMILES notation for 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The canonical SMILES for 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6oc5c5oc6ccccc6c45)cc3)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The InChIKey is DYBDCTCRXLSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O2/c1-2-11-25(12-3-1)35-31-23-22-24-10-4-5-13-28(24)37(31)44-41(43-35)27-20-18-26(19-21-27)36-34-29-14-6-8-16-32(29)45-39(34)40-38(42-36)30-15-7-9-17-33(30)46-40/h1-23H.

What are the key properties of 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 589.65 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-3,20-dioxa-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 170063919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).