4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene

C41H23N3S2 — CID 149359320

IUPAC4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4sc5ccc6c7cnccc7n(-c7cccc8c7sc7ccccc78)c6c5c4ccc32)cc1
InChIInChI=1S/C41H23N3S2/c1-2-9-24(10-3-1)43-31-14-6-4-12-28(31)37-33(43)19-17-29-38-36(46-41(29)37)20-18-26-30-23-42-22-21-32(30)44(39(26)38)34-15-8-13-27-25-11-5-7-16-35(25)45-40(27)34/h1-23H
InChIKeyYHPBUCWBQULAOQ-UHFFFAOYSA-N
MW621.79 g/mol
LogP12.01
Rot. Bonds2

About 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene

4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene (PubChem CID 149359320) has the molecular formula C41H23N3S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
PubChem CID149359320
Molecular FormulaC41H23N3S2
Molecular Weight621.79 g/mol
Exact Mass621.13
IUPAC Name4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4sc5ccc6c7cnccc7n(-c7cccc8c7sc7ccccc78)c6c5c4ccc32)cc1
InChIInChI=1S/C41H23N3S2/c1-2-9-24(10-3-1)43-31-14-6-4-12-28(31)37-33(43)19-17-29-38-36(46-41(29)37)20-18-26-30-23-42-22-21-32(30)44(39(26)38)34-15-8-13-27-25-11-5-7-16-35(25)45-40(27)34/h1-23H
InChIKeyYHPBUCWBQULAOQ-UHFFFAOYSA-N
XLogP12.01
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

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20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene?
The IUPAC name of 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene (CID 149359320) is 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene is c1ccc(-n2c3ccccc3c3c4sc5ccc6c7cnccc7n(-c7cccc8c7sc7ccccc78)c6c5c4ccc32)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene?
The InChIKey is YHPBUCWBQULAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S2/c1-2-9-24(10-3-1)43-31-14-6-4-12-28(31)37-33(43)19-17-29-38-36(46-41(29)37)20-18-26-30-23-42-22-21-32(30)44(39(26)38)34-15-8-13-27-25-11-5-7-16-35(25)45-40(27)34/h1-23H.
What are the key properties of 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene?
4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene has a molecular weight of 621.79 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 149359320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).