5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

C30H18N2O — CID 71113635

IUPAC5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3n12
InChIInChI=1S/C30H18N2O/c33-30-25-16-8-14-21-13-7-15-24(26(21)25)29-31-27-22(19-9-3-1-4-10-19)17-18-23(28(27)32(29)30)20-11-5-2-6-12-20/h1-18H
InChIKeyKGBYARHISCDMFS-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.93
Rot. Bonds2

About 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (PubChem CID 71113635) has the molecular formula C30H18N2O and a molecular weight of 422.49 g/mol. Its IUPAC name is 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
PubChem CID71113635
Molecular FormulaC30H18N2O
Molecular Weight422.49 g/mol
Exact Mass422.14
IUPAC Name5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3n12
InChIInChI=1S/C30H18N2O/c33-30-25-16-8-14-21-13-7-15-24(26(21)25)29-31-27-22(19-9-3-1-4-10-19)17-18-23(28(27)32(29)30)20-11-5-2-6-12-20/h1-18H
InChIKeyKGBYARHISCDMFS-UHFFFAOYSA-N
XLogP6.93
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one with MolForge

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Related Compounds

5,8,15-triphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;6,7,15-triphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;6,7,17-triphenyl-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-11-one
CID 157367680
3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
CID 21019087
5,7,17-triphenyl-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 71093730
15-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;17-(11-oxo-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-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 159583333
6,7,8,17-tetraphenyl-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-11-one
CID 71113647
6,8,17-tris(2-phenylphenyl)-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 135251949
5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;6-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;17-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-11-one
CID 157397567
4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
CID 59837017
5,7-bis(4-ethenylphenyl)-17-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-11-one
CID 142620415
15-bromo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;17-bromo-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-bromo-6,8-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 159891497
4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile
CID 154620524
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786

Frequently Asked Questions

What is the IUPAC name of 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (CID 71113635) is 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is O=c1c2cccc3cccc(c32)c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3n12.
What is the InChIKey of 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The InChIKey is KGBYARHISCDMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O/c33-30-25-16-8-14-21-13-7-15-24(26(21)25)29-31-27-22(19-9-3-1-4-10-19)17-18-23(28(27)32(29)30)20-11-5-2-6-12-20/h1-18H.
What are the key properties of 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one has a molecular weight of 422.49 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 71113635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).