30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene

C58H32N4S — CID 161153802

About 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene

30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene (PubChem CID 161153802) has the molecular formula C58H32N4S and a molecular weight of 816.99 g/mol. Its IUPAC name is 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
• PubChem CID: 161153802
• Molecular Formula: C58H32N4S
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.23
• IUPAC Name: 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5c6c7c(cccc7ccc6n(-c6nc7c(ccc8ccccc87)nc6-c6cccc7c6sc6ccccc67)c5cc32)-c2ccccc2-4)cc1
• InChI: InChI=1S/C58H32N4S/c1-2-16-35(17-3-1)61-45-26-10-8-22-42(45)51-47(61)32-48-54-52(51)40-21-7-6-19-37(40)39-23-12-15-34-29-31-46(53(54)50(34)39)62(48)58-56(59-44-30-28-33-14-4-5-18-36(33)55(44)60-58)43-25-13-24-41-38-20-9-11-27-49(38)63-57(41)43/h1-32H
• InChIKey: BJNYAOLRZSEFOW-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 35.64 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	15.81
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 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

The IUPAC name of 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene (CID 161153802) is 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

The canonical SMILES for 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene is c1ccc(-n2c3ccccc3c3c4c5c6c7c(cccc7ccc6n(-c6nc7c(ccc8ccccc87)nc6-c6cccc7c6sc6ccccc67)c5cc32)-c2ccccc2-4)cc1.

What is the InChIKey of 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

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

What are the key properties of 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene has a molecular weight of 816.99 g/mol, XLogP of 15.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 161153802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).