3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene

C38H34S4 — CID 10461513

IUPAC3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene
SMILESc1cc2c3c(c1)CSCc1ccc(cc1)CSCc1cccc(c1-c1ccc-3cc1)CSCc1ccc(cc1)CSC2
InChIInChI=1S/C38H34S4/c1-3-33-23-39-19-27-7-11-29(12-8-27)21-41-25-35-5-2-6-36-26-42-22-30-13-9-28(10-14-30)20-40-24-34(4-1)37(33)31-15-17-32(18-16-31)38(35)36/h1-18H,19-26H2
InChIKeyOEYCHARMLHKKOB-UHFFFAOYSA-N
MW618.96 g/mol
LogP11.38
Rot. Bonds

About 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene

3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene (PubChem CID 10461513) has the molecular formula C38H34S4 and a molecular weight of 618.96 g/mol. Its IUPAC name is 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene.

Molecular Properties

Compound Name3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene
PubChem CID10461513
Molecular FormulaC38H34S4
Molecular Weight618.96 g/mol
Exact Mass618.15
IUPAC Name3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene
SMILESc1cc2c3c(c1)CSCc1ccc(cc1)CSCc1cccc(c1-c1ccc-3cc1)CSCc1ccc(cc1)CSC2
InChIInChI=1S/C38H34S4/c1-3-33-23-39-19-27-7-11-29(12-8-27)21-41-25-35-5-2-6-36-26-42-22-30-13-9-28(10-14-30)20-40-24-34(4-1)37(33)31-15-17-32(18-16-31)38(35)36/h1-18H,19-26H2
InChIKeyOEYCHARMLHKKOB-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.96
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene?
The IUPAC name of 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene (CID 10461513) is 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene.
What is the SMILES notation for 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene?
The canonical SMILES for 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene is c1cc2c3c(c1)CSCc1ccc(cc1)CSCc1cccc(c1-c1ccc-3cc1)CSCc1ccc(cc1)CSC2.
What is the InChIKey of 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene?
The InChIKey is OEYCHARMLHKKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34S4/c1-3-33-23-39-19-27-7-11-29(12-8-27)21-41-25-35-5-2-6-36-26-42-22-30-13-9-28(10-14-30)20-40-24-34(4-1)37(33)31-15-17-32(18-16-31)38(35)36/h1-18H,19-26H2.
What are the key properties of 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene?
3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene has a molecular weight of 618.96 g/mol, XLogP of 11.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,18,25-tetrathiaheptacyclo[14.14.6.25,8.220,23.232,35.012,36.027,31]dotetraconta-1(31),5,7,12(36),13,15,20,22,27,29,32(38),33,35(37),39,41-pentadecaene is sourced from PubChem (CID 10461513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).