25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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

C76H40N2O3S2 — CID 138615034

About 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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 138615034) has the molecular formula C76H40N2O3S2 and a molecular weight of 1093.30 g/mol. Its IUPAC name is 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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: 138615034
• Molecular Formula: C76H40N2O3S2
• Molecular Weight: 1093.30 g/mol
• Exact Mass: 1092.25
• IUPAC Name: 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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=C1c2ccccc2-c2cc(C3C=c4c(sc5cc(-c6ccc7c(c6)c(=O)n6c8ccc9c%10cccc%11c%12ccccc%12c(=O)n(c%11%10)c9c8c8cccc7c86)ccc45)=CC3)cc3c2C1c1ccc(-c2ccc4sc5ccccc5c4c2)cc1-3
• InChI: InChI=1S/C76H40N2O3S2/c79-74-54-12-3-1-10-45(54)60-35-43(36-61-57-31-38(21-26-49(57)70(74)68(60)61)40-22-29-65-58(32-40)47-11-5-6-18-64(47)82-65)41-23-30-66-59(33-41)48-25-20-42(37-67(48)83-66)39-19-24-46-51-15-8-17-56-69-63(77(72(51)56)76(81)62(46)34-39)28-27-53-52-16-7-14-50-44-9-2-4-13-55(44)75(80)78(71(50)52)73(53)69/h1-22,24-37,41,70H,23H2
• InChIKey: AOELXBJSAYVKBX-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 60.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.30
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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 138615034) is 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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=C1c2ccccc2-c2cc(C3C=c4c(sc5cc(-c6ccc7c(c6)c(=O)n6c8ccc9c%10cccc%11c%12ccccc%12c(=O)n(c%11%10)c9c8c8cccc7c86)ccc45)=CC3)cc3c2C1c1ccc(-c2ccc4sc5ccccc5c4c2)cc1-3.

What is the InChIKey of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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 AOELXBJSAYVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40N2O3S2/c79-74-54-12-3-1-10-45(54)60-35-43(36-61-57-31-38(21-26-49(57)70(74)68(60)61)40-22-29-65-58(32-40)47-11-5-6-18-64(47)82-65)41-23-30-66-59(33-41)48-25-20-42(37-67(48)83-66)39-19-24-46-51-15-8-17-56-69-63(77(72(51)56)76(81)62(46)34-39)28-27-53-52-16-7-14-50-44-9-2-4-13-55(44)75(80)78(71(50)52)73(53)69/h1-22,24-37,41,70H,23H2.

What are the key properties of 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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 1093.30 g/mol, XLogP of 17.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[8-(5-dibenzothiophen-2-yl-19-oxo-10-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaenyl)-7,8-dihydrodibenzothiophen-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 138615034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).