11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene

C40H24N2S — CID 163962043

IUPAC11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene
SMILESc1ccc(N2c3ccccc3-n3c4cc5ccccc5cc4c4cc(-c5ccc6c(c5)sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C40H24N2S/c1-2-12-29(13-3-1)41-34-15-7-8-16-35(34)42-36-22-26-11-5-4-10-25(26)20-32(36)33-21-28(23-37(41)40(33)42)27-18-19-31-30-14-6-9-17-38(30)43-39(31)24-27/h1-24H
InChIKeySIJCHVVBMZPIAO-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.76
Rot. Bonds2

About 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene

11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene (PubChem CID 163962043) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene.

Molecular Properties

Compound Name11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene
PubChem CID163962043
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene
SMILESc1ccc(N2c3ccccc3-n3c4cc5ccccc5cc4c4cc(-c5ccc6c(c5)sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C40H24N2S/c1-2-12-29(13-3-1)41-34-15-7-8-16-35(34)42-36-22-26-11-5-4-10-25(26)20-32(36)33-21-28(23-37(41)40(33)42)27-18-19-31-30-14-6-9-17-38(30)43-39(31)24-27/h1-24H
InChIKeySIJCHVVBMZPIAO-UHFFFAOYSA-N
XLogP11.76
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene?
The IUPAC name of 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene (CID 163962043) is 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene.
What is the SMILES notation for 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene?
The canonical SMILES for 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene is c1ccc(N2c3ccccc3-n3c4cc5ccccc5cc4c4cc(-c5ccc6c(c5)sc5ccccc56)cc2c43)cc1.
What is the InChIKey of 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene?
The InChIKey is SIJCHVVBMZPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-12-29(13-3-1)41-34-15-7-8-16-35(34)42-36-22-26-11-5-4-10-25(26)20-32(36)33-21-28(23-37(41)40(33)42)27-18-19-31-30-14-6-9-17-38(30)43-39(31)24-27/h1-24H.
What are the key properties of 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene?
11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene has a molecular weight of 564.71 g/mol, XLogP of 11.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene is sourced from PubChem (CID 163962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).