9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

C42H36S2 — CID 122229154

IUPAC9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCCCc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(CCCC)cc6)c6ccccc6c54)c3c3ccccc23)cc1
InChIInChI=1S/C42H36S2/c1-3-5-11-27-17-21-29(22-18-27)35-25-37-39(33-15-9-7-13-31(33)35)41-42(43-37)40-34-16-10-8-14-32(34)36(26-38(40)44-41)30-23-19-28(20-24-30)12-6-4-2/h7-10,13-26H,3-6,11-12H2,1-2H3
InChIKeyRPEWGHNCKSNTIS-UHFFFAOYSA-N
MW604.88 g/mol
LogP13.59
Rot. Bonds8

About 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (PubChem CID 122229154) has the molecular formula C42H36S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
PubChem CID122229154
Molecular FormulaC42H36S2
Molecular Weight604.88 g/mol
Exact Mass604.23
IUPAC Name9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCCCc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(CCCC)cc6)c6ccccc6c54)c3c3ccccc23)cc1
InChIInChI=1S/C42H36S2/c1-3-5-11-27-17-21-29(22-18-27)35-25-37-39(33-15-9-7-13-31(33)35)41-42(43-37)40-34-16-10-8-14-32(34)36(26-38(40)44-41)30-23-19-28(20-24-30)12-6-4-2/h7-10,13-26H,3-6,11-12H2,1-2H3
InChIKeyRPEWGHNCKSNTIS-UHFFFAOYSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The IUPAC name of 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (CID 122229154) is 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The canonical SMILES for 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is CCCCc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(CCCC)cc6)c6ccccc6c54)c3c3ccccc23)cc1.
What is the InChIKey of 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The InChIKey is RPEWGHNCKSNTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36S2/c1-3-5-11-27-17-21-29(22-18-27)35-25-37-39(33-15-9-7-13-31(33)35)41-42(43-37)40-34-16-10-8-14-32(34)36(26-38(40)44-41)30-23-19-28(20-24-30)12-6-4-2/h7-10,13-26H,3-6,11-12H2,1-2H3.
What are the key properties of 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene has a molecular weight of 604.88 g/mol, XLogP of 13.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 122229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).