3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C38H26N2S — CID 71037135

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c21
InChIInChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)28-20-21-30-35-32(14-8-22-39-35)40(36(30)34(28)38)24-18-16-23(17-19-24)25-11-7-12-29-27-10-4-6-15-33(27)41-37(25)29/h3-22H,1-2H3
InChIKeyOZLPUGKUDYRPRO-UHFFFAOYSA-N
MW542.71 g/mol
LogP10.52
Rot. Bonds2

About 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 71037135) has the molecular formula C38H26N2S and a molecular weight of 542.71 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID71037135
Molecular FormulaC38H26N2S
Molecular Weight542.71 g/mol
Exact Mass542.18
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c21
InChIInChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)28-20-21-30-35-32(14-8-22-39-35)40(36(30)34(28)38)24-18-16-23(17-19-24)25-11-7-12-29-27-10-4-6-15-33(27)41-37(25)29/h3-22H,1-2H3
InChIKeyOZLPUGKUDYRPRO-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 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 71037135) is 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is CC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c21.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is OZLPUGKUDYRPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2S/c1-38(2)31-13-5-3-9-26(31)28-20-21-30-35-32(14-8-22-39-35)40(36(30)34(28)38)24-18-16-23(17-19-24)25-11-7-12-29-27-10-4-6-15-33(27)41-37(25)29/h3-22H,1-2H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),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 3-(4-dibenzothiophen-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 71037135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).