14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C40H23N3S — CID 71230063

IUPAC14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2c(ccc4cccnc42)c2nc4ccccc4n32)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H23N3S/c1-4-16-36-29(11-1)30-13-6-12-28(39(30)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)37-31(19-17-24-10-7-21-41-38(24)37)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H
InChIKeyGMRQADAQGWUAQT-UHFFFAOYSA-N
MW577.71 g/mol
LogP11.04
Rot. Bonds2

About 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 71230063) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
PubChem CID71230063
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2c(ccc4cccnc42)c2nc4ccccc4n32)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H23N3S/c1-4-16-36-29(11-1)30-13-6-12-28(39(30)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)37-31(19-17-24-10-7-21-41-38(24)37)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H
InChIKeyGMRQADAQGWUAQT-UHFFFAOYSA-N
XLogP11.04
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 71230063) is 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.
What is the SMILES notation for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The canonical SMILES for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is c1cc(-c2ccc3c(c2)c2c(ccc4cccnc42)c2nc4ccccc4n32)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The InChIKey is GMRQADAQGWUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-4-16-36-29(11-1)30-13-6-12-28(39(30)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)37-31(19-17-24-10-7-21-41-38(24)37)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H.
What are the key properties of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 577.71 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 71230063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).