6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

C35H20ClN — CID 146641847

IUPAC6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESClc1ccc(-c2cccc3c2ncc2c3c3ccccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C35H20ClN/c36-22-18-16-21(17-19-22)23-14-7-15-30-32-28-12-5-6-13-29(28)33-26-10-3-1-8-24(26)25-9-2-4-11-27(25)34(33)31(32)20-37-35(23)30/h1-20H
InChIKeyZLLJPVUYYAPPOV-UHFFFAOYSA-N
MW490.01 g/mol
LogP10.32
Rot. Bonds1

About 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (PubChem CID 146641847) has the molecular formula C35H20ClN and a molecular weight of 490.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
PubChem CID146641847
Molecular FormulaC35H20ClN
Molecular Weight490.01 g/mol
Exact Mass489.13
IUPAC Name6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESClc1ccc(-c2cccc3c2ncc2c3c3ccccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C35H20ClN/c36-22-18-16-21(17-19-22)23-14-7-15-30-32-28-12-5-6-13-29(28)33-26-10-3-1-8-24(26)25-9-2-4-11-27(25)34(33)31(32)20-37-35(23)30/h1-20H
InChIKeyZLLJPVUYYAPPOV-UHFFFAOYSA-N
XLogP10.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (CID 146641847) is 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is Clc1ccc(-c2cccc3c2ncc2c3c3ccccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The InChIKey is ZLLJPVUYYAPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClN/c36-22-18-16-21(17-19-22)23-14-7-15-30-32-28-12-5-6-13-29(28)33-26-10-3-1-8-24(26)25-9-2-4-11-27(25)34(33)31(32)20-37-35(23)30/h1-20H.
What are the key properties of 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene has a molecular weight of 490.01 g/mol, XLogP of 10.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 146641847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).