25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione

C75H37N3O3S2 — CID 123155777

About 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione

25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione (PubChem CID 123155777) has the molecular formula C75H37N3O3S2 and a molecular weight of 1092.27 g/mol. Its IUPAC name is 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione.

Molecular Properties

• Compound Name: 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione
• PubChem CID: 123155777
• Molecular Formula: C75H37N3O3S2
• Molecular Weight: 1092.27 g/mol
• Exact Mass: 1091.23
• IUPAC Name: 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione
• SMILES: O=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(c6)c(=O)n6c8ccc9c%10cccc%11c%12ccccc%12c(=O)n(c%11%10)c9c8c8cccc7c86)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
• InChI: InChI=1S/C75H37N3O3S2/c79-73-54-13-4-2-10-45(54)59-35-43(36-60-56-31-39(21-27-62(56)76(73)71(59)60)40-22-29-65-57(32-40)47-11-5-6-18-64(47)82-65)41-23-30-66-58(33-41)48-25-20-42(37-67(48)83-66)38-19-24-46-50-15-8-17-55-68-63(77(70(50)55)75(81)61(46)34-38)28-26-52-51-16-7-14-49-44-9-1-3-12-53(44)74(80)78(69(49)51)72(52)68/h1-37H
• InChIKey: PGGNAVPTYWMABN-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 64.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.27
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione?

The IUPAC name of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione (CID 123155777) is 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione.

What is the SMILES notation for 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione?

The canonical SMILES for 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione is O=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(c6)c(=O)n6c8ccc9c%10cccc%11c%12ccccc%12c(=O)n(c%11%10)c9c8c8cccc7c86)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.

What is the InChIKey of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione?

The InChIKey is PGGNAVPTYWMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H37N3O3S2/c79-73-54-13-4-2-10-45(54)59-35-43(36-60-56-31-39(21-27-62(56)76(73)71(59)60)40-22-29-65-57(32-40)47-11-5-6-18-64(47)82-65)41-23-30-66-58(33-41)48-25-20-42(37-67(48)83-66)38-19-24-46-50-15-8-17-55-68-63(77(70(50)55)75(81)61(46)34-38)28-26-52-51-16-7-14-49-44-9-1-3-12-53(44)74(80)78(69(49)51)72(52)68/h1-37H.

What are the key properties of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione?

25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione has a molecular weight of 1092.27 g/mol, XLogP of 18.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-4,21-diazanonacyclo[19.11.1.14,12.02,20.03,17.06,11.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3(17),6,8,10,12(34),13,15,18,23(28),24,26,29(33),30-pentadecaene-5,22-dione is sourced from PubChem (CID 123155777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).