14-(4-dibenzothiophen-2-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 71230022

IUPAC14-(4-dibenzothiophen-2-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
SMILESc1cnc2c(c1)ccc1c2c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)ccc2n2c3ccccc3nc12
InChIInChI=1S/C40H23N3S/c1-4-10-36-29(7-1)31-22-28(17-20-37(31)44-36)25-13-11-24(12-14-25)27-16-19-34-32(23-27)38-30(18-15-26-6-5-21-41-39(26)38)40-42-33-8-2-3-9-35(33)43(34)40/h1-23H
InChIKeyCCXQGCQDYTVPID-UHFFFAOYSA-N
MW577.71 g/mol
LogP11.04
Rot. Bonds2

About 14-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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 71230022) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 14-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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 CID71230022
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name14-(4-dibenzothiophen-2-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
SMILESc1cnc2c(c1)ccc1c2c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)ccc2n2c3ccccc3nc12
InChIInChI=1S/C40H23N3S/c1-4-10-36-29(7-1)31-22-28(17-20-37(31)44-36)25-13-11-24(12-14-25)27-16-19-34-32(23-27)38-30(18-15-26-6-5-21-41-39(26)38)40-42-33-8-2-3-9-35(33)43(34)40/h1-23H
InChIKeyCCXQGCQDYTVPID-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'}

Analyze 14-(4-dibenzothiophen-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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 71230022) is 14-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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 c1cnc2c(c1)ccc1c2c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)ccc2n2c3ccccc3nc12.
What is the InChIKey of 14-(4-dibenzothiophen-2-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 CCXQGCQDYTVPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-4-10-36-29(7-1)31-22-28(17-20-37(31)44-36)25-13-11-24(12-14-25)27-16-19-34-32(23-27)38-30(18-15-26-6-5-21-41-39(26)38)40-42-33-8-2-3-9-35(33)43(34)40/h1-23H.
What are the key properties of 14-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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-(4-dibenzothiophen-2-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 71230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).