3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene

C38H21N3S2 — CID 118602170

About 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene

3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene (PubChem CID 118602170) has the molecular formula C38H21N3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
• PubChem CID: 118602170
• Molecular Formula: C38H21N3S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.12
• IUPAC Name: 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4ccc5sc6c7ccccc7sc6c5c43)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C38H21N3S2/c1-2-11-23(12-3-1)33-28-19-18-22-10-4-5-13-24(22)34(28)40-38(39-33)41-29-16-8-6-14-25(29)26-20-21-31-32(35(26)41)37-36(43-31)27-15-7-9-17-30(27)42-37/h1-21H
• InChIKey: JUSIZZLMRWZVSA-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	11.13
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-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?

The IUPAC name of 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene (CID 118602170) is 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene.

What is the SMILES notation for 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?

The canonical SMILES for 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene is c1ccc(-c2nc(-n3c4ccccc4c4ccc5sc6c7ccccc7sc6c5c43)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?

The InChIKey is JUSIZZLMRWZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S2/c1-2-11-23(12-3-1)33-28-19-18-22-10-4-5-13-24(22)34(28)40-38(39-33)41-29-16-8-6-14-25(29)26-20-21-31-32(35(26)41)37-36(43-31)27-15-7-9-17-30(27)42-37/h1-21H.

What are the key properties of 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene?

3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene has a molecular weight of 583.74 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene is sourced from PubChem (CID 118602170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).