6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne

C30H24S2 — CID 102411537

IUPAC6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne
SMILESCCCCc1cc2c#cc3ccccc3c#cc3cc(CCCC)sc3c#cc#cc2s1
InChIInChI=1S/C30H24S2/c1-3-5-13-27-21-25-19-17-23-11-7-8-12-24(23)18-20-26-22-28(14-6-4-2)32-30(26)16-10-9-15-29(25)31-27/h7-8,11-12,21-22H,3-6,13-14H2,1-2H3
InChIKeyNWOQYNNYEKAZTA-UHFFFAOYSA-N
MW448.66 g/mol
LogP8.60
Rot. Bonds6

About 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne

6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne (PubChem CID 102411537) has the molecular formula C30H24S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne.

Molecular Properties

Compound Name6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne
PubChem CID102411537
Molecular FormulaC30H24S2
Molecular Weight448.66 g/mol
Exact Mass448.13
IUPAC Name6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne
SMILESCCCCc1cc2c#cc3ccccc3c#cc3cc(CCCC)sc3c#cc#cc2s1
InChIInChI=1S/C30H24S2/c1-3-5-13-27-21-25-19-17-23-11-7-8-12-24(23)18-20-26-22-28(14-6-4-2)32-30(26)16-10-9-15-29(25)31-27/h7-8,11-12,21-22H,3-6,13-14H2,1-2H3
InChIKeyNWOQYNNYEKAZTA-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne?
The IUPAC name of 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne (CID 102411537) is 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne.
What is the SMILES notation for 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne?
The canonical SMILES for 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne is CCCCc1cc2c#cc3ccccc3c#cc3cc(CCCC)sc3c#cc#cc2s1.
What is the InChIKey of 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne?
The InChIKey is NWOQYNNYEKAZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24S2/c1-3-5-13-27-21-25-19-17-23-11-7-8-12-24(23)18-20-26-22-28(14-6-4-2)32-30(26)16-10-9-15-29(25)31-27/h7-8,11-12,21-22H,3-6,13-14H2,1-2H3.
What are the key properties of 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne?
6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne has a molecular weight of 448.66 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne is sourced from PubChem (CID 102411537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).