18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C26H16N2O2 — CID 118326895

IUPAC18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)cc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C26H16N2O2/c29-28(30)25-12-6-3-7-19(25)17-13-14-23-18(15-17)16-26-22-10-2-1-8-20(22)21-9-4-5-11-24(21)27(23)26/h1-16H
InChIKeySHOJBUJDHPEZKQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.97
Rot. Bonds2

About 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 118326895) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID118326895
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)cc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C26H16N2O2/c29-28(30)25-12-6-3-7-19(25)17-13-14-23-18(15-17)16-26-22-10-2-1-8-20(22)21-9-4-5-11-24(21)27(23)26/h1-16H
InChIKeySHOJBUJDHPEZKQ-UHFFFAOYSA-N
XLogP6.97
TPSA47.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 142323826
1-(10-bromophenanthren-9-yl)-5-(2-nitrophenyl)indole
CID 142725507
3,6-bis(2-nitrophenyl)-9H-carbazole
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2-(2-nitrophenyl)dibenzothiophene
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5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12H-indolo[3,2-c]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-nitrophenyl)carbazole
CID 165042546
11,11-dimethyl-3-(2-nitrophenyl)benzo[a]fluorene
CID 126621942
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
1-(9,9-dimethylfluoren-2-yl)-5-(2-nitrophenyl)indole
CID 90035742
9-(3-naphthalen-1-yl-4-nitrophenyl)carbazole
CID 121299787
2-(2-nitrophenyl)-5,11-dihydroindolo[3,2-c]quinolin-6-one
CID 155699291
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448

Frequently Asked Questions

What is the IUPAC name of 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 118326895) is 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is O=[N+]([O-])c1ccccc1-c1ccc2c(c1)cc1c3ccccc3c3ccccc3n21.
What is the InChIKey of 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is SHOJBUJDHPEZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c29-28(30)25-12-6-3-7-19(25)17-13-14-23-18(15-17)16-26-22-10-2-1-8-20(22)21-9-4-5-11-24(21)27(23)26/h1-16H.
What are the key properties of 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 388.43 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 118326895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).