3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene

C40H36S2 — CID 58106576

IUPAC3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene
SMILESCCCCc1ccc(-c2sc(-c3ccc(CCCC)cc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)cc1
InChIInChI=1S/C40H36S2/c1-5-7-9-25-11-15-27(16-12-25)39-37-31-21-19-29-33-23(3)41-24(4)34(33)30-20-22-32(36(31)35(29)30)38(37)40(42-39)28-17-13-26(14-18-28)10-8-6-2/h11-22H,5-10H2,1-4H3
InChIKeyIWAVUQPRBUHCNP-UHFFFAOYSA-N
MW580.86 g/mol
LogP12.89
Rot. Bonds8

About 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene

3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene (PubChem CID 58106576) has the molecular formula C40H36S2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene.

Molecular Properties

Compound Name3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene
PubChem CID58106576
Molecular FormulaC40H36S2
Molecular Weight580.86 g/mol
Exact Mass580.23
IUPAC Name3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene
SMILESCCCCc1ccc(-c2sc(-c3ccc(CCCC)cc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)cc1
InChIInChI=1S/C40H36S2/c1-5-7-9-25-11-15-27(16-12-25)39-37-31-21-19-29-33-23(3)41-24(4)34(33)30-20-22-32(36(31)35(29)30)38(37)40(42-39)28-17-13-26(14-18-28)10-8-6-2/h11-22H,5-10H2,1-4H3
InChIKeyIWAVUQPRBUHCNP-UHFFFAOYSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene with MolForge

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Related Compounds

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CID 122229154
4-(4-butylphenyl)-2,6-dimethylpyrylium
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1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene?
The IUPAC name of 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene (CID 58106576) is 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene.
What is the SMILES notation for 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene?
The canonical SMILES for 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene is CCCCc1ccc(-c2sc(-c3ccc(CCCC)cc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c(C)sc(C)c2-4)cc1.
What is the InChIKey of 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene?
The InChIKey is IWAVUQPRBUHCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36S2/c1-5-7-9-25-11-15-27(16-12-25)39-37-31-21-19-29-33-23(3)41-24(4)34(33)30-20-22-32(36(31)35(29)30)38(37)40(42-39)28-17-13-26(14-18-28)10-8-6-2/h11-22H,5-10H2,1-4H3.
What are the key properties of 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene?
3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene has a molecular weight of 580.86 g/mol, XLogP of 12.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene is sourced from PubChem (CID 58106576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).