14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

C42H23N — CID 164772388

IUPAC14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)c1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc2c4cc5ccccc5cc4n3c12
InChIInChI=1S/C42H23N/c1-3-8-29-22-38-34(18-27(29)6-1)36-20-31(21-37-35-19-28-7-2-4-9-30(28)23-39(35)43(38)42(36)37)32-16-14-26-13-12-24-10-5-11-25-15-17-33(32)41(26)40(24)25/h1-23H
InChIKeyXVBUZKDLXHKZGX-UHFFFAOYSA-N
MW541.65 g/mol
LogP11.71
Rot. Bonds1

About 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (PubChem CID 164772388) has the molecular formula C42H23N and a molecular weight of 541.65 g/mol. Its IUPAC name is 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
PubChem CID164772388
Molecular FormulaC42H23N
Molecular Weight541.65 g/mol
Exact Mass541.18
IUPAC Name14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)c1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc2c4cc5ccccc5cc4n3c12
InChIInChI=1S/C42H23N/c1-3-8-29-22-38-34(18-27(29)6-1)36-20-31(21-37-35-19-28-7-2-4-9-30(28)23-39(35)43(38)42(36)37)32-16-14-26-13-12-24-10-5-11-25-15-17-33(32)41(26)40(24)25/h1-23H
InChIKeyXVBUZKDLXHKZGX-UHFFFAOYSA-N
XLogP11.71
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene with MolForge

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Related Compounds

14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 140863279
7-[14-(3,5-diphenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-14-phenyl-21-[14-(4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
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6,8-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
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14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The IUPAC name of 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (CID 164772388) is 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.
What is the SMILES notation for 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The canonical SMILES for 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is c1ccc2cc3c(cc2c1)c1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc2c4cc5ccccc5cc4n3c12.
What is the InChIKey of 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The InChIKey is XVBUZKDLXHKZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N/c1-3-8-29-22-38-34(18-27(29)6-1)36-20-31(21-37-35-19-28-7-2-4-9-30(28)23-39(35)43(38)42(36)37)32-16-14-26-13-12-24-10-5-11-25-15-17-33(32)41(26)40(24)25/h1-23H.
What are the key properties of 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene has a molecular weight of 541.65 g/mol, XLogP of 11.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is sourced from PubChem (CID 164772388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).