28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene

C58H32N4S — CID 142324583

About 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene

28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene (PubChem CID 142324583) has the molecular formula C58H32N4S and a molecular weight of 816.99 g/mol. Its IUPAC name is 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene
• PubChem CID: 142324583
• Molecular Formula: C58H32N4S
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.23
• IUPAC Name: 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c8ccc9ccc%10c%11ccccc%11sc%10c9c8c(c5)c67)ccc43)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C58H32N4S/c1-2-13-35(14-3-1)54-43-27-22-33-12-4-5-15-38(33)55(43)60-58(59-54)62-48-20-10-6-16-39(48)44-30-36(25-28-49(44)62)37-31-45-40-17-7-9-19-47(40)61-50-29-24-34-23-26-42-41-18-8-11-21-51(41)63-57(42)52(34)53(50)46(32-37)56(45)61/h1-32H
• InChIKey: OEZSQZXBYJQEFN-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	15.89
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 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene?

The IUPAC name of 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene (CID 142324583) is 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene.

What is the SMILES notation for 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene?

The canonical SMILES for 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c8ccc9ccc%10c%11ccccc%11sc%10c9c8c(c5)c67)ccc43)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene?

The InChIKey is OEZSQZXBYJQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4S/c1-2-13-35(14-3-1)54-43-27-22-33-12-4-5-15-38(33)55(43)60-58(59-54)62-48-20-10-6-16-39(48)44-30-36(25-28-49(44)62)37-31-45-40-17-7-9-19-47(40)61-50-29-24-34-23-26-42-41-18-8-11-21-51(41)63-57(42)52(34)53(50)46(32-37)56(45)61/h1-32H.

What are the key properties of 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene?

28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 816.99 g/mol, XLogP of 15.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 142324583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).