16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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

C72H45N4O2+ — CID 123206449

IUPAC16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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=c1c2c[n+](-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6ccc7c(c6)c6ccnc8c6n7C(O)c6ccccc6-8)c5)c4)c3)ccc2c2cccc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C72H45N4O2/c77-71-62-24-8-7-23-58(62)68-70-61(31-33-73-68)64-42-52(28-30-67(64)76(70)71)55-38-53(48-19-9-17-46(35-48)44-13-3-1-4-14-44)37-54(39-55)49-20-10-18-47(36-49)50-21-11-22-56(40-50)74-34-32-57-59-25-12-26-60-63-41-51(45-15-5-2-6-16-45)27-29-66(63)75(69(59)60)72(78)65(57)43-74/h1-43,71,77H/q+1
InChIKeyCNHCLDRHZAJQGP-UHFFFAOYSA-N
MW998.18 g/mol
LogP16.50
Rot. Bonds7

About 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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

16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 123206449) has the molecular formula C72H45N4O2+ and a molecular weight of 998.18 g/mol. Its IUPAC name is 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 Name16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 CID123206449
Molecular FormulaC72H45N4O2+
Molecular Weight998.18 g/mol
Exact Mass997.35
IUPAC Name16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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=c1c2c[n+](-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6ccc7c(c6)c6ccnc8c6n7C(O)c6ccccc6-8)c5)c4)c3)ccc2c2cccc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C72H45N4O2/c77-71-62-24-8-7-23-58(62)68-70-61(31-33-73-68)64-42-52(28-30-67(64)76(70)71)55-38-53(48-19-9-17-46(35-48)44-13-3-1-4-14-44)37-54(39-55)49-20-10-18-47(36-49)50-21-11-22-56(40-50)74-34-32-57-59-25-12-26-60-63-41-51(45-15-5-2-6-16-45)27-29-66(63)75(69(59)60)72(78)65(57)43-74/h1-43,71,77H/q+1
InChIKeyCNHCLDRHZAJQGP-UHFFFAOYSA-N
XLogP16.50
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.18
LogP ≤ 516.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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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Related Compounds

18-(4-Ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
CID 145429787
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II) dihydrate
CID 139074676
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')zinc(II) dihydrate
CID 139074882
Oxidanium;5-(4-carboxylatophenyl)-2-(4-carboxyphenyl)pyridine-3-carboxylate;cobalt(2+);bis(1,10-phenanthroline);hydrate
CID 168343297
Oxidanium;5-(4-carboxylatophenyl)-2-(4-carboxyphenyl)pyridine-3-carboxylate;nickel(2+);bis(1,10-phenanthroline);hydrate
CID 168343300
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-pyrazin-2-ylquinolin-6-yl)indole-6-carboxylic acid
CID 11657093
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium
CID 23530479
Bis(4,7-diphenyl-1,10-phenanthroline);2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 23530482
3-Hydroxy-14-(propoxymethyl)-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15,17,19-octaen-5-one
CID 57561884
2-[3-[5-[[5-(4-Ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 58043854
2-[2-(Hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 58043959

Frequently Asked Questions

What is the IUPAC name of 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 123206449) is 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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=c1c2c[n+](-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6ccc7c(c6)c6ccnc8c6n7C(O)c6ccccc6-8)c5)c4)c3)ccc2c2cccc3c4cc(-c5ccccc5)ccc4n1c23.
What is the InChIKey of 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 CNHCLDRHZAJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45N4O2/c77-71-62-24-8-7-23-58(62)68-70-61(31-33-73-68)64-42-52(28-30-67(64)76(70)71)55-38-53(48-19-9-17-46(35-48)44-13-3-1-4-14-44)37-54(39-55)49-20-10-18-47(36-49)50-21-11-22-56(40-50)74-34-32-57-59-25-12-26-60-63-41-51(45-15-5-2-6-16-45)27-29-66(63)75(69(59)60)72(78)65(57)43-74/h1-43,71,77H/q+1.
What are the key properties of 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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?
16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 998.18 g/mol, XLogP of 16.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[3-[3-(19-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 123206449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).