10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

C38H26N2S — CID 71037063

IUPAC10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ncccc1n3-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)29-22-34-30(21-32(29)38)36-33(14-8-20-39-36)40(34)24-18-16-23(17-19-24)25-11-7-12-28-27-10-4-6-15-35(27)41-37(25)28/h3-22H,1-2H3
InChIKeyNDYOIACWCCURMG-UHFFFAOYSA-N
MW542.71 g/mol
LogP10.52
Rot. Bonds2

About 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (PubChem CID 71037063) has the molecular formula C38H26N2S and a molecular weight of 542.71 g/mol. Its IUPAC name is 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
PubChem CID71037063
Molecular FormulaC38H26N2S
Molecular Weight542.71 g/mol
Exact Mass542.18
IUPAC Name10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ncccc1n3-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)29-22-34-30(21-32(29)38)36-33(14-8-20-39-36)40(34)24-18-16-23(17-19-24)25-11-7-12-28-27-10-4-6-15-35(27)41-37(25)28/h3-22H,1-2H3
InChIKeyNDYOIACWCCURMG-UHFFFAOYSA-N
XLogP10.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (CID 71037063) is 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)c1ncccc1n3-c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The InChIKey is NDYOIACWCCURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)29-22-34-30(21-32(29)38)36-33(14-8-20-39-36)40(34)24-18-16-23(17-19-24)25-11-7-12-28-27-10-4-6-15-35(27)41-37(25)28/h3-22H,1-2H3.
What are the key properties of 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene has a molecular weight of 542.71 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 71037063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).