10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C72H38N4O2S2 — CID 139407234

IUPAC10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3cccc(-c4ccc5c(c4)sc4ccc(-c6ccc7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)c9c%10ccccc%10c(=O)n(c7c6)c89)cc45)n3)cc3c4cc(-c5ccccn5)ccc4n1c23
InChIInChI=1S/C72H38N4O2S2/c77-71-52-13-3-1-10-46(52)57-35-44(36-58-54-34-42(59-15-7-8-31-73-59)21-28-62(54)75(71)69(57)58)61-17-9-16-60(74-61)43-20-25-49-55-32-39(22-29-66(55)80-67(49)38-43)40-19-24-47-51-27-26-45(41-23-30-65-56(33-41)48-11-5-6-18-64(48)79-65)68-50-12-2-4-14-53(50)72(78)76(70(51)68)63(47)37-40/h1-38H
InChIKeyFRMSMEPQGVCGLR-UHFFFAOYSA-N
MW1055.26 g/mol
LogP18.57
Rot. Bonds5

About 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 139407234) has the molecular formula C72H38N4O2S2 and a molecular weight of 1055.26 g/mol. Its IUPAC name is 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID139407234
Molecular FormulaC72H38N4O2S2
Molecular Weight1055.26 g/mol
Exact Mass1054.24
IUPAC Name10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3cccc(-c4ccc5c(c4)sc4ccc(-c6ccc7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)c9c%10ccccc%10c(=O)n(c7c6)c89)cc45)n3)cc3c4cc(-c5ccccn5)ccc4n1c23
InChIInChI=1S/C72H38N4O2S2/c77-71-52-13-3-1-10-46(52)57-35-44(36-58-54-34-42(59-15-7-8-31-73-59)21-28-62(54)75(71)69(57)58)61-17-9-16-60(74-61)43-20-25-49-55-32-39(22-29-66(55)80-67(49)38-43)40-19-24-47-51-27-26-45(41-23-30-65-56(33-41)48-11-5-6-18-64(48)79-65)68-50-12-2-4-14-53(50)72(78)76(70(51)68)63(47)37-40/h1-38H
InChIKeyFRMSMEPQGVCGLR-UHFFFAOYSA-N
XLogP18.57
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.26
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 139407234) is 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-c3cccc(-c4ccc5c(c4)sc4ccc(-c6ccc7c8ccc(-c9ccc%10sc%11ccccc%11c%10c9)c9c%10ccccc%10c(=O)n(c7c6)c89)cc45)n3)cc3c4cc(-c5ccccn5)ccc4n1c23.
What is the InChIKey of 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is FRMSMEPQGVCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H38N4O2S2/c77-71-52-13-3-1-10-46(52)57-35-44(36-58-54-34-42(59-15-7-8-31-73-59)21-28-62(54)75(71)69(57)58)61-17-9-16-60(74-61)43-20-25-49-55-32-39(22-29-66(55)80-67(49)38-43)40-19-24-47-51-27-26-45(41-23-30-65-56(33-41)48-11-5-6-18-64(48)79-65)68-50-12-2-4-14-53(50)72(78)76(70(51)68)63(47)37-40/h1-38H.
What are the key properties of 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 1055.26 g/mol, XLogP of 18.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-[8-(11-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)dibenzothiophen-3-yl]-2-pyridinyl]-5-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 139407234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).