22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C27H17N — CID 102575724

IUPAC22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc(-c2nc3ccccc3c3ccc4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C27H17N/c1-2-9-20(10-3-1)27-26-23(22-12-6-7-13-24(22)28-27)17-16-19-15-14-18-8-4-5-11-21(18)25(19)26/h1-17H
InChIKeyWHSONDYDXQPGJT-UHFFFAOYSA-N
MW355.44 g/mol
LogP7.36
Rot. Bonds1

About 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 102575724) has the molecular formula C27H17N and a molecular weight of 355.44 g/mol. Its IUPAC name is 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID102575724
Molecular FormulaC27H17N
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc(-c2nc3ccccc3c3ccc4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C27H17N/c1-2-9-20(10-3-1)27-26-23(22-12-6-7-13-24(22)28-27)17-16-19-15-14-18-8-4-5-11-21(18)25(19)26/h1-17H
InChIKeyWHSONDYDXQPGJT-UHFFFAOYSA-N
XLogP7.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 147611167
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[i]phenanthridine
CID 155792697
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 121474885
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798
6-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-2,3-diphenylquinoxaline
CID 167087449
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2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
CID 167087581
22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 102575724) is 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is c1ccc(-c2nc3ccccc3c3ccc4ccc5ccccc5c4c23)cc1.
What is the InChIKey of 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is WHSONDYDXQPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N/c1-2-9-20(10-3-1)27-26-23(22-12-6-7-13-24(22)28-27)17-16-19-15-14-18-8-4-5-11-21(18)25(19)26/h1-17H.
What are the key properties of 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 355.44 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 102575724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).