17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one

C127H76N6O3S2 — CID 139298730

About 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one

17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one (PubChem CID 139298730) has the molecular formula C127H76N6O3S2 and a molecular weight of 1798.18 g/mol. Its IUPAC name is 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one.

Molecular Properties

• Compound Name: 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one
• PubChem CID: 139298730
• Molecular Formula: C127H76N6O3S2
• Molecular Weight: 1798.18 g/mol
• Exact Mass: 1796.54
• IUPAC Name: 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one
• SMILES: CCc1nc2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2n1-c1ccc(-n2c(=O)c3ccccc3c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)c(=O)n6c8c(cccc78)C7(c8ccccc8N(c8ccc(-c9ccccc9)cc8)c8ccccc87)c7ccccc7-6)c5)c4)ccc32)cc1
• InChI: InChI=1S/C127H76N6O3S2/c1-2-121-128-110-72-85(86-44-57-95-102-68-84(49-62-119(102)138-120(95)73-86)87-70-103-92-28-7-9-31-98(92)125(135)132-112-59-46-82(66-100(112)104(71-87)122(103)132)83-48-61-118-101(67-83)94-29-10-17-40-117(94)137-118)47-60-116(110)130(121)89-52-54-90(55-53-89)131-111-58-45-81(65-99(111)91-27-6-8-30-97(91)124(131)134)79-26-19-24-77(64-79)76-23-18-25-78(63-76)80-43-56-93-96-32-20-36-109-123(96)133(126(136)105(93)69-80)115-39-16-13-35-108(115)127(109)106-33-11-14-37-113(106)129(114-38-15-12-34-107(114)127)88-50-41-75(42-51-88)74-21-4-3-5-22-74/h3-73H,2H2,1H3
• InChIKey: HTAQDLXSIZVTAZ-UHFFFAOYSA-N
• XLogP: 31.90
• TPSA: 86.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.18
LogP ≤ 5	31.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one?

The IUPAC name of 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one (CID 139298730) is 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one.

What is the SMILES notation for 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one?

The canonical SMILES for 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one is CCc1nc2cc(-c3ccc4c(c3)sc3ccc(-c5cc6c7ccccc7c(=O)n7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)cc8c(c5)c67)cc34)ccc2n1-c1ccc(-n2c(=O)c3ccccc3c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)c(=O)n6c8c(cccc78)C7(c8ccccc8N(c8ccc(-c9ccccc9)cc8)c8ccccc87)c7ccccc7-6)c5)c4)ccc32)cc1.

What is the InChIKey of 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one?

The InChIKey is HTAQDLXSIZVTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H76N6O3S2/c1-2-121-128-110-72-85(86-44-57-95-102-68-84(49-62-119(102)138-120(95)73-86)87-70-103-92-28-7-9-31-98(92)125(135)132-112-59-46-82(66-100(112)104(71-87)122(103)132)83-48-61-118-101(67-83)94-29-10-17-40-117(94)137-118)47-60-116(110)130(121)89-52-54-90(55-53-89)131-111-58-45-81(65-99(111)91-27-6-8-30-97(91)124(131)134)79-26-19-24-77(64-79)76-23-18-25-78(63-76)80-43-56-93-96-32-20-36-109-123(96)133(126(136)105(93)69-80)115-39-16-13-35-108(115)127(109)106-33-11-14-37-113(106)129(114-38-15-12-34-107(114)127)88-50-41-75(42-51-88)74-21-4-3-5-22-74/h3-73H,2H2,1H3.

What are the key properties of 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one?

17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one has a molecular weight of 1798.18 g/mol, XLogP of 31.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[3-[5-[4-[5-[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]-2-ethylbenzimidazol-1-yl]phenyl]-6-oxophenanthridin-2-yl]phenyl]phenyl]-10'-(4-phenylphenyl)spiro[1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene-8,9'-acridine]-20-one is sourced from PubChem (CID 139298730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).