8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene

C41H52OS2 — CID 70822957

IUPAC8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene
SMILESCCCCCCC1(CCCCC)Oc2cc(C(C)(C)CC)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)C5(C)CC)s3)cc21
InChIInChI=1S/C41H52OS2/c1-8-12-14-16-24-41(23-15-13-9-2)32-25-28(35-21-22-36(43-35)37-27-33-38(44-37)40(33,7)11-4)17-19-30(32)31-20-18-29(26-34(31)42-41)39(5,6)10-3/h17-22,25-27H,8-16,23-24H2,1-7H3
InChIKeyGDPYVJAACIJYSY-UHFFFAOYSA-N
MW625.00 g/mol
LogP13.67
Rot. Bonds14

About 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene

8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene (PubChem CID 70822957) has the molecular formula C41H52OS2 and a molecular weight of 625.00 g/mol. Its IUPAC name is 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene.

Molecular Properties

Compound Name8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene
PubChem CID70822957
Molecular FormulaC41H52OS2
Molecular Weight625.00 g/mol
Exact Mass624.35
IUPAC Name8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene
SMILESCCCCCCC1(CCCCC)Oc2cc(C(C)(C)CC)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)C5(C)CC)s3)cc21
InChIInChI=1S/C41H52OS2/c1-8-12-14-16-24-41(23-15-13-9-2)32-25-28(35-21-22-36(43-35)37-27-33-38(44-37)40(33,7)11-4)17-19-30(32)31-20-18-29(26-34(31)42-41)39(5,6)10-3/h17-22,25-27H,8-16,23-24H2,1-7H3
InChIKeyGDPYVJAACIJYSY-UHFFFAOYSA-N
XLogP13.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene with MolForge

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Related Compounds

7-[5-[6,6-dihexyl-3-(2-methylbutan-2-yl)benzo[c]chromen-8-yl]-4-hexylthiophen-2-yl]-4-[4-hexyl-5-(3-methylpentan-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 88942756
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 59431360
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
2-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-5-[7-[5-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102526876
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene?
The IUPAC name of 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene (CID 70822957) is 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene.
What is the SMILES notation for 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene?
The canonical SMILES for 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene is CCCCCCC1(CCCCC)Oc2cc(C(C)(C)CC)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)C5(C)CC)s3)cc21.
What is the InChIKey of 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene?
The InChIKey is GDPYVJAACIJYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52OS2/c1-8-12-14-16-24-41(23-15-13-9-2)32-25-28(35-21-22-36(43-35)37-27-33-38(44-37)40(33,7)11-4)17-19-30(32)31-20-18-29(26-34(31)42-41)39(5,6)10-3/h17-22,25-27H,8-16,23-24H2,1-7H3.
What are the key properties of 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene?
8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene has a molecular weight of 625.00 g/mol, XLogP of 13.67, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(6-ethyl-6-methyl-2-thiabicyclo[3.1.0]hexa-1(5),3-dien-3-yl)thiophen-2-yl]-6-hexyl-3-(2-methylbutan-2-yl)-6-pentylbenzo[c]chromene is sourced from PubChem (CID 70822957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).