17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C96H50N8O4 — CID 123143641

IUPAC17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(-c4ccc5c6c4cccc6c(=O)n4c6ccc(-c7ccc(-c8cc(-c9ccccc9)c9nc%10c%11ccc(-c%12ccc%13c%14c%12cccc%14c(=O)n%12c%14cc(-c%15ccccc%15)cc(-c%15ccccc%15)c%14nc%13%12)c%12cccc(c(=O)n%10c9c8)c%12%11)cc7)cc6nc54)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C96H50N8O4/c105-93-71-26-12-22-63-59(37-41-67(83(63)71)89-97-77-30-10-11-31-79(77)101(89)93)60-38-42-68-84-64(60)23-13-27-72(84)94(106)102-80-45-36-56(48-78(80)98-90(68)102)52-32-34-53(35-33-52)58-47-76(55-20-8-3-9-21-55)88-82(50-58)104-92(100-88)70-44-40-62(66-25-15-29-74(86(66)70)96(104)108)61-39-43-69-85-65(61)24-14-28-73(85)95(107)103-81-49-57(51-16-4-1-5-17-51)46-75(87(81)99-91(69)103)54-18-6-2-7-19-54/h1-50H
InChIKeyGPBSOICZAVIWRZ-UHFFFAOYSA-N
MW1379.51 g/mol
LogP20.98
Rot. Bonds7

About 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 123143641) has the molecular formula C96H50N8O4 and a molecular weight of 1379.51 g/mol. Its IUPAC name is 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID123143641
Molecular FormulaC96H50N8O4
Molecular Weight1379.51 g/mol
Exact Mass1378.40
IUPAC Name17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(-c4ccc5c6c4cccc6c(=O)n4c6ccc(-c7ccc(-c8cc(-c9ccccc9)c9nc%10c%11ccc(-c%12ccc%13c%14c%12cccc%14c(=O)n%12c%14cc(-c%15ccccc%15)cc(-c%15ccccc%15)c%14nc%13%12)c%12cccc(c(=O)n%10c9c8)c%12%11)cc7)cc6nc54)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C96H50N8O4/c105-93-71-26-12-22-63-59(37-41-67(83(63)71)89-97-77-30-10-11-31-79(77)101(89)93)60-38-42-68-84-64(60)23-13-27-72(84)94(106)102-80-45-36-56(48-78(80)98-90(68)102)52-32-34-53(35-33-52)58-47-76(55-20-8-3-9-21-55)88-82(50-58)104-92(100-88)70-44-40-62(66-25-15-29-74(86(66)70)96(104)108)61-39-43-69-85-65(61)24-14-28-73(85)95(107)103-81-49-57(51-16-4-1-5-17-51)46-75(87(81)99-91(69)103)54-18-6-2-7-19-54/h1-50H
InChIKeyGPBSOICZAVIWRZ-UHFFFAOYSA-N
XLogP20.98
TPSA137.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.51
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 123143641) is 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(-c4ccc5c6c4cccc6c(=O)n4c6ccc(-c7ccc(-c8cc(-c9ccccc9)c9nc%10c%11ccc(-c%12ccc%13c%14c%12cccc%14c(=O)n%12c%14cc(-c%15ccccc%15)cc(-c%15ccccc%15)c%14nc%13%12)c%12cccc(c(=O)n%10c9c8)c%12%11)cc7)cc6nc54)ccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is GPBSOICZAVIWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H50N8O4/c105-93-71-26-12-22-63-59(37-41-67(83(63)71)89-97-77-30-10-11-31-79(77)101(89)93)60-38-42-68-84-64(60)23-13-27-72(84)94(106)102-80-45-36-56(48-78(80)98-90(68)102)52-32-34-53(35-33-52)58-47-76(55-20-8-3-9-21-55)88-82(50-58)104-92(100-88)70-44-40-62(66-25-15-29-74(86(66)70)96(104)108)61-39-43-69-85-65(61)24-14-28-73(85)95(107)103-81-49-57(51-16-4-1-5-17-51)46-75(87(81)99-91(69)103)54-18-6-2-7-19-54/h1-50H.
What are the key properties of 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 1379.51 g/mol, XLogP of 20.98, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[11-oxo-7-[4-[11-oxo-17-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl]phenyl]-5-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl]-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 123143641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).