5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

C31H18ClN — CID 146641814

IUPAC5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESClc1cccc(-c2cc3c4ccccc4c4c5ccccc5c5ccccc5c4c3cn2)c1
InChIInChI=1S/C31H18ClN/c32-20-9-7-8-19(16-20)29-17-27-23-12-3-6-15-26(23)30-24-13-4-1-10-21(24)22-11-2-5-14-25(22)31(30)28(27)18-33-29/h1-18H
InChIKeyCWVPSUGMODVHMJ-UHFFFAOYSA-N
MW439.95 g/mol
LogP9.17
Rot. Bonds1

About 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 146641814) has the molecular formula C31H18ClN and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID146641814
Molecular FormulaC31H18ClN
Molecular Weight439.95 g/mol
Exact Mass439.11
IUPAC Name5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESClc1cccc(-c2cc3c4ccccc4c4c5ccccc5c5ccccc5c4c3cn2)c1
InChIInChI=1S/C31H18ClN/c32-20-9-7-8-19(16-20)29-17-27-23-12-3-6-15-26(23)30-24-13-4-1-10-21(24)22-11-2-5-14-25(22)31(30)28(27)18-33-29/h1-18H
InChIKeyCWVPSUGMODVHMJ-UHFFFAOYSA-N
XLogP9.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 146641814) is 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is Clc1cccc(-c2cc3c4ccccc4c4c5ccccc5c5ccccc5c4c3cn2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is CWVPSUGMODVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClN/c32-20-9-7-8-19(16-20)29-17-27-23-12-3-6-15-26(23)30-24-13-4-1-10-21(24)22-11-2-5-14-25(22)31(30)28(27)18-33-29/h1-18H.
What are the key properties of 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 439.95 g/mol, XLogP of 9.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 146641814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).