17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene

C47H32N4 — CID 163624512

About 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene

17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene (PubChem CID 163624512) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene
• PubChem CID: 163624512
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccc(-n4ccc5ccccc54)cc3ccc1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1
• InChI: InChI=1S/C47H32N4/c1-47(2)38-18-10-9-17-36(38)45-42(47)41-34-24-22-33(50-27-26-30-13-7-11-19-39(30)50)28-32(34)21-25-40(41)51(45)46-48-43(31-14-4-3-5-15-31)37-23-20-29-12-6-8-16-35(29)44(37)49-46/h3-28H,1-2H3
• InChIKey: HQXYFZLVARPUQJ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.80
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 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene?

The IUPAC name of 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene (CID 163624512) is 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene?

The canonical SMILES for 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2c1c1c3ccc(-n4ccc5ccccc54)cc3ccc1n2-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.

What is the InChIKey of 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene?

The InChIKey is HQXYFZLVARPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-47(2)38-18-10-9-17-36(38)45-42(47)41-34-24-22-33(50-27-26-30-13-7-11-19-39(30)50)28-32(34)21-25-40(41)51(45)46-48-43(31-14-4-3-5-15-31)37-23-20-29-12-6-8-16-35(29)44(37)49-46/h3-28H,1-2H3.

What are the key properties of 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene?

17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene has a molecular weight of 652.80 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 163624512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).