15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one

C92H54N4O2S2 — CID 138744490

IUPAC15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(=O)n7c8ccc(-c9ccc(-c%10ccccc%10)s9)cc8c8cc(-c9ccc(-c%10ccccc%10)s9)cc(c6c5)c87)cc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)ccc4n1c23
InChIInChI=1S/C92H54N4O2S2/c97-91-70-29-17-16-28-69(70)75-47-65(48-77-73-45-63(35-38-83(73)95(91)89(75)77)66-51-79(56-18-6-1-7-19-56)93-80(52-66)57-20-8-2-9-21-57)67-53-81(58-22-10-3-11-23-58)94-82(54-67)59-32-30-55(31-33-59)62-34-37-71-72(44-62)76-49-68(88-43-41-86(100-88)61-26-14-5-15-27-61)50-78-74-46-64(36-39-84(74)96(90(76)78)92(71)98)87-42-40-85(99-87)60-24-12-4-13-25-60/h1-54H
InChIKeyUHCDBFDGELWHQE-UHFFFAOYSA-N
MW1311.60 g/mol
LogP23.96
Rot. Bonds11

About 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one

15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one (PubChem CID 138744490) has the molecular formula C92H54N4O2S2 and a molecular weight of 1311.60 g/mol. Its IUPAC name is 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
PubChem CID138744490
Molecular FormulaC92H54N4O2S2
Molecular Weight1311.60 g/mol
Exact Mass1310.37
IUPAC Name15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(=O)n7c8ccc(-c9ccc(-c%10ccccc%10)s9)cc8c8cc(-c9ccc(-c%10ccccc%10)s9)cc(c6c5)c87)cc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)ccc4n1c23
InChIInChI=1S/C92H54N4O2S2/c97-91-70-29-17-16-28-69(70)75-47-65(48-77-73-45-63(35-38-83(73)95(91)89(75)77)66-51-79(56-18-6-1-7-19-56)93-80(52-66)57-20-8-2-9-21-57)67-53-81(58-22-10-3-11-23-58)94-82(54-67)59-32-30-55(31-33-59)62-34-37-71-72(44-62)76-49-68(88-43-41-86(100-88)61-26-14-5-15-27-61)50-78-74-46-64(36-39-84(74)96(90(76)78)92(71)98)87-42-40-85(99-87)60-24-12-4-13-25-60/h1-54H
InChIKeyUHCDBFDGELWHQE-UHFFFAOYSA-N
XLogP23.96
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.60
LogP ≤ 523.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The IUPAC name of 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one (CID 138744490) is 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one.
What is the SMILES notation for 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The canonical SMILES for 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one is O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(=O)n7c8ccc(-c9ccc(-c%10ccccc%10)s9)cc8c8cc(-c9ccc(-c%10ccccc%10)s9)cc(c6c5)c87)cc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)ccc4n1c23.
What is the InChIKey of 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The InChIKey is UHCDBFDGELWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H54N4O2S2/c97-91-70-29-17-16-28-69(70)75-47-65(48-77-73-45-63(35-38-83(73)95(91)89(75)77)66-51-79(56-18-6-1-7-19-56)93-80(52-66)57-20-8-2-9-21-57)67-53-81(58-22-10-3-11-23-58)94-82(54-67)59-32-30-55(31-33-59)62-34-37-71-72(44-62)76-49-68(88-43-41-86(100-88)61-26-14-5-15-27-61)50-78-74-46-64(36-39-84(74)96(90(76)78)92(71)98)87-42-40-85(99-87)60-24-12-4-13-25-60/h1-54H.
What are the key properties of 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one has a molecular weight of 1311.60 g/mol, XLogP of 23.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[4-[5-(2,6-diphenyl-4-pyridinyl)-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]-6-phenyl-2-pyridinyl]phenyl]-5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one is sourced from PubChem (CID 138744490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).