3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C36H24N2S — CID 122524240

IUPAC3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCC1(C)c2cc3ncccc3cc2-c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21
InChIInChI=1S/C36H24N2S/c1-36(2)28-20-29-21(9-8-18-37-29)19-27(28)24-16-17-25-22-10-3-5-13-30(22)38(34(25)33(24)36)31-14-7-12-26-23-11-4-6-15-32(23)39-35(26)31/h3-20H,1-2H3
InChIKeyTYFPKQOCPLRIES-UHFFFAOYSA-N
MW516.67 g/mol
LogP10.01
Rot. Bonds1

About 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 122524240) has the molecular formula C36H24N2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID122524240
Molecular FormulaC36H24N2S
Molecular Weight516.67 g/mol
Exact Mass516.17
IUPAC Name3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCC1(C)c2cc3ncccc3cc2-c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21
InChIInChI=1S/C36H24N2S/c1-36(2)28-20-29-21(9-8-18-37-29)19-27(28)24-16-17-25-22-10-3-5-13-30(22)38(34(25)33(24)36)31-14-7-12-26-23-11-4-6-15-32(23)39-35(26)31/h3-20H,1-2H3
InChIKeyTYFPKQOCPLRIES-UHFFFAOYSA-N
XLogP10.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

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CID 134175581
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CID 122524244
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3-dibenzothiophen-3-yl-24-thia-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
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CID 167243659
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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 122524240) is 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is CC1(C)c2cc3ncccc3cc2-c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21.
What is the InChIKey of 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is TYFPKQOCPLRIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2S/c1-36(2)28-20-29-21(9-8-18-37-29)19-27(28)24-16-17-25-22-10-3-5-13-30(22)38(34(25)33(24)36)31-14-7-12-26-23-11-4-6-15-32(23)39-35(26)31/h3-20H,1-2H3.
What are the key properties of 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 516.67 g/mol, XLogP of 10.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 122524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).