5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C35H26S6 — CID 123442068

IUPAC5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCC(C)c1c(-c2ccc(-c3ccccc3)s2)sc2c1sc1c3sc(-c4ccc(-c5ccccc5)s4)c(C)c3sc21
InChIInChI=1S/C35H26S6/c1-4-19(2)27-30(26-18-16-24(37-26)22-13-9-6-10-14-22)40-33-31(27)41-34-32-29(39-35(33)34)20(3)28(38-32)25-17-15-23(36-25)21-11-7-5-8-12-21/h5-19H,4H2,1-3H3
InChIKeyKZZAALDEOVJVSV-UHFFFAOYSA-N
MW639.00 g/mol
LogP14.01
Rot. Bonds6

About 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 123442068) has the molecular formula C35H26S6 and a molecular weight of 639.00 g/mol. Its IUPAC name is 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID123442068
Molecular FormulaC35H26S6
Molecular Weight639.00 g/mol
Exact Mass638.04
IUPAC Name5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCC(C)c1c(-c2ccc(-c3ccccc3)s2)sc2c1sc1c3sc(-c4ccc(-c5ccccc5)s4)c(C)c3sc21
InChIInChI=1S/C35H26S6/c1-4-19(2)27-30(26-18-16-24(37-26)22-13-9-6-10-14-22)40-33-31(27)41-34-32-29(39-35(33)34)20(3)28(38-32)25-17-15-23(36-25)21-11-7-5-8-12-21/h5-19H,4H2,1-3H3
InChIKeyKZZAALDEOVJVSV-UHFFFAOYSA-N
XLogP14.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.00
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 123442068) is 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCC(C)c1c(-c2ccc(-c3ccccc3)s2)sc2c1sc1c3sc(-c4ccc(-c5ccccc5)s4)c(C)c3sc21.
What is the InChIKey of 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is KZZAALDEOVJVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26S6/c1-4-19(2)27-30(26-18-16-24(37-26)22-13-9-6-10-14-22)40-33-31(27)41-34-32-29(39-35(33)34)20(3)28(38-32)25-17-15-23(36-25)21-11-7-5-8-12-21/h5-19H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 639.00 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-12-methyl-4,11-bis(5-phenylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 123442068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).