28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene

C31H19N — CID 164899530

IUPAC28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene
SMILESC1=Cc2c(c3cc4c(cc3c3ccccc23)C=c2cc3c(cc2-4)=c2ccccc2=N3)CC1
InChIInChI=1S/C31H19N/c1-3-9-22-20(7-1)21-8-2-4-10-23(21)28-16-25-18(14-27(22)28)13-19-15-31-29(17-26(19)25)24-11-5-6-12-30(24)32-31/h1-3,5-9,11-17H,4,10H2
InChIKeyWZONWTYDPAHSKO-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.31
Rot. Bonds

About 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene

28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene (PubChem CID 164899530) has the molecular formula C31H19N and a molecular weight of 405.50 g/mol. Its IUPAC name is 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene
PubChem CID164899530
Molecular FormulaC31H19N
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene
SMILESC1=Cc2c(c3cc4c(cc3c3ccccc23)C=c2cc3c(cc2-4)=c2ccccc2=N3)CC1
InChIInChI=1S/C31H19N/c1-3-9-22-20(7-1)21-8-2-4-10-23(21)28-16-25-18(14-27(22)28)13-19-15-31-29(17-26(19)25)24-11-5-6-12-30(24)32-31/h1-3,5-9,11-17H,4,10H2
InChIKeyWZONWTYDPAHSKO-UHFFFAOYSA-N
XLogP6.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene with MolForge

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Related Compounds

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CID 155111528
6-bromo-1,2-dihydrotriphenylene
CID 144751099
6-methyl-1,2-dihydrotriphenylene
CID 123255484
2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167007325
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
2-[3-(7,8-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170219498
2-[8-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167200523
1,2-dihydroindeno[1,2-b]carbazole
CID 142705153
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
6-nitro-3,4-dihydrochrysene
CID 15509514
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253

Frequently Asked Questions

What is the IUPAC name of 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene (CID 164899530) is 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene is C1=Cc2c(c3cc4c(cc3c3ccccc23)C=c2cc3c(cc2-4)=c2ccccc2=N3)CC1.
What is the InChIKey of 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene?
The InChIKey is WZONWTYDPAHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N/c1-3-9-22-20(7-1)21-8-2-4-10-23(21)28-16-25-18(14-27(22)28)13-19-15-31-29(17-26(19)25)24-11-5-6-12-30(24)32-31/h1-3,5-9,11-17H,4,10H2.
What are the key properties of 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene?
28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene has a molecular weight of 405.50 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 164899530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).