14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C28H17ClN2 — CID 135018011

IUPAC14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESClc1ccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C28H17ClN2/c29-17-11-9-16(10-12-17)26-19-13-14-20-18-5-1-3-7-23(18)31-28(20)22(19)15-25-27(26)21-6-2-4-8-24(21)30-25/h1-15,30-31H
InChIKeyGBDSEFDYSKUNMX-UHFFFAOYSA-N
MW416.91 g/mol
LogP8.43
Rot. Bonds1

About 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 135018011) has the molecular formula C28H17ClN2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID135018011
Molecular FormulaC28H17ClN2
Molecular Weight416.91 g/mol
Exact Mass416.11
IUPAC Name14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESClc1ccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C28H17ClN2/c29-17-11-9-16(10-12-17)26-19-13-14-20-18-5-1-3-7-23(18)31-28(20)22(19)15-25-27(26)21-6-2-4-8-24(21)30-25/h1-15,30-31H
InChIKeyGBDSEFDYSKUNMX-UHFFFAOYSA-N
XLogP8.43
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

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CID 135234567
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7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 135018011) is 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is Clc1ccc(-c2c3ccc4c5ccccc5[nH]c4c3cc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is GBDSEFDYSKUNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2/c29-17-11-9-16(10-12-17)26-19-13-14-20-18-5-1-3-7-23(18)31-28(20)22(19)15-25-27(26)21-6-2-4-8-24(21)30-25/h1-15,30-31H.
What are the key properties of 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 416.91 g/mol, XLogP of 8.43, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 135018011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).