12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

C46H25N3S2 — CID 162425383

About 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (PubChem CID 162425383) has the molecular formula C46H25N3S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

• Compound Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
• PubChem CID: 162425383
• Molecular Formula: C46H25N3S2
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.15
• IUPAC Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c(ccc6sc7ccccc7c65)c5c6ccccc6sc5c43)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C46H25N3S2/c1-2-13-27(14-3-1)42-33-23-22-26-12-4-5-15-28(26)43(33)48-46(47-42)49-34-19-9-6-16-29(34)41-40-32(24-25-37-39(40)31-18-8-10-20-35(31)50-37)38-30-17-7-11-21-36(30)51-45(38)44(41)49/h1-25H
• InChIKey: GNUKYKDMUNJCIC-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	13.44
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-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The IUPAC name of 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (CID 162425383) is 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.

What is the SMILES notation for 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The canonical SMILES for 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c(ccc6sc7ccccc7c65)c5c6ccccc6sc5c43)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The InChIKey is GNUKYKDMUNJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3S2/c1-2-13-27(14-3-1)42-33-23-22-26-12-4-5-15-28(26)43(33)48-46(47-42)49-34-19-9-6-16-29(34)41-40-32(24-25-37-39(40)31-18-8-10-20-35(31)50-37)38-30-17-7-11-21-36(30)51-45(38)44(41)49/h1-25H.

What are the key properties of 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene has a molecular weight of 683.86 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 162425383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).