18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one

C44H26N2O — CID 171448110

IUPAC18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
SMILESO=c1nc2c3ccccc3c3ccccc3n2c2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12
InChIInChI=1S/C44H26N2O/c47-44-40-26-30(21-23-42(40)46-41-19-8-7-17-37(41)35-16-5-6-18-38(35)43(46)45-44)28-11-9-10-27(24-28)29-20-22-36-33-14-2-1-12-31(33)32-13-3-4-15-34(32)39(36)25-29/h1-26H
InChIKeyGIWIMWUOGVKMRP-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.95
Rot. Bonds2

About 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one

18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one (PubChem CID 171448110) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one.

Molecular Properties

Compound Name18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
PubChem CID171448110
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
SMILESO=c1nc2c3ccccc3c3ccccc3n2c2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12
InChIInChI=1S/C44H26N2O/c47-44-40-26-30(21-23-42(40)46-41-19-8-7-17-37(41)35-16-5-6-18-38(35)43(46)45-44)28-11-9-10-27(24-28)29-20-22-36-33-14-2-1-12-31(33)32-13-3-4-15-34(32)39(36)25-29/h1-26H
InChIKeyGIWIMWUOGVKMRP-UHFFFAOYSA-N
XLogP10.95
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one with MolForge

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Related Compounds

4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one
CID 171448112
5-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469733
10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
5-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037629
6-phenyl-10-(9-phenylcarbazol-3-yl)quinazolino[1,2-c]quinazolin-13-one
CID 171448156
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
CID 165126182
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
3-(9-phenylcarbazol-3-yl)quinazolino[3,2-f]phenanthridin-14-one
CID 164913455
17,19-diphenyl-14,16,22-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
CID 171448195
11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 88859471

Frequently Asked Questions

What is the IUPAC name of 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?
The IUPAC name of 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one (CID 171448110) is 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one.
What is the SMILES notation for 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?
The canonical SMILES for 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one is O=c1nc2c3ccccc3c3ccccc3n2c2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12.
What is the InChIKey of 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?
The InChIKey is GIWIMWUOGVKMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c47-44-40-26-30(21-23-42(40)46-41-19-8-7-17-37(41)35-16-5-6-18-38(35)43(46)45-44)28-11-9-10-27(24-28)29-20-22-36-33-14-2-1-12-31(33)32-13-3-4-15-34(32)39(36)25-29/h1-26H.
What are the key properties of 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one?
18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one has a molecular weight of 598.71 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one is sourced from PubChem (CID 171448110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).