5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene

C36H33NS — CID 70885637

IUPAC5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene
SMILESCC1(C)C2=CC=CC3C2N(C2=C(CCC=C2)C3(C)C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C36H33NS/c1-35(2)26-11-6-7-14-30(26)37-31-18-16-23(21-29(31)36(3,4)28-13-9-12-27(35)34(28)37)22-17-19-33-25(20-22)24-10-5-8-15-32(24)38-33/h5,7-10,12-21,27,34H,6,11H2,1-4H3
InChIKeySFTCBFOKYLVUEE-UHFFFAOYSA-N
MW511.73 g/mol
LogP9.94
Rot. Bonds1

About 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene

5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene (PubChem CID 70885637) has the molecular formula C36H33NS and a molecular weight of 511.73 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene
PubChem CID70885637
Molecular FormulaC36H33NS
Molecular Weight511.73 g/mol
Exact Mass511.23
IUPAC Name5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene
SMILESCC1(C)C2=CC=CC3C2N(C2=C(CCC=C2)C3(C)C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C36H33NS/c1-35(2)26-11-6-7-14-30(26)37-31-18-16-23(21-29(31)36(3,4)28-13-9-12-27(35)34(28)37)22-17-19-33-25(20-22)24-10-5-8-15-32(24)38-33/h5,7-10,12-21,27,34H,6,11H2,1-4H3
InChIKeySFTCBFOKYLVUEE-UHFFFAOYSA-N
XLogP9.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene?
The IUPAC name of 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene (CID 70885637) is 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene.
What is the SMILES notation for 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene?
The canonical SMILES for 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene is CC1(C)C2=CC=CC3C2N(C2=C(CCC=C2)C3(C)C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.
What is the InChIKey of 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene?
The InChIKey is SFTCBFOKYLVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NS/c1-35(2)26-11-6-7-14-30(26)37-31-18-16-23(21-29(31)36(3,4)28-13-9-12-27(35)34(28)37)22-17-19-33-25(20-22)24-10-5-8-15-32(24)38-33/h5,7-10,12-21,27,34H,6,11H2,1-4H3.
What are the key properties of 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene?
5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene has a molecular weight of 511.73 g/mol, XLogP of 9.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),18-heptaene is sourced from PubChem (CID 70885637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).