2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene

C38H38S2 — CID 102189823

IUPAC2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
SMILESCCCCCCc1ccc(-c2cc3c4cccc5c(-c6ccc(CCCCCC)s6)cc(c6cccc2c63)c54)s1
InChIInChI=1S/C38H38S2/c1-3-5-7-9-13-25-19-21-35(39-25)31-23-33-29-18-12-16-28-32(36-22-20-26(40-36)14-10-8-6-4-2)24-34(38(28)29)30-17-11-15-27(31)37(30)33/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyPLKQYOMKCMJCHX-UHFFFAOYSA-N
MW558.86 g/mol
LogP12.88
Rot. Bonds12

About 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene

2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene (PubChem CID 102189823) has the molecular formula C38H38S2 and a molecular weight of 558.86 g/mol. Its IUPAC name is 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene.

Molecular Properties

Compound Name2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
PubChem CID102189823
Molecular FormulaC38H38S2
Molecular Weight558.86 g/mol
Exact Mass558.24
IUPAC Name2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
SMILESCCCCCCc1ccc(-c2cc3c4cccc5c(-c6ccc(CCCCCC)s6)cc(c6cccc2c63)c54)s1
InChIInChI=1S/C38H38S2/c1-3-5-7-9-13-25-19-21-35(39-25)31-23-33-29-18-12-16-28-32(36-22-20-26(40-36)14-10-8-6-4-2)24-34(38(28)29)30-17-11-15-27(31)37(30)33/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyPLKQYOMKCMJCHX-UHFFFAOYSA-N
XLogP12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 24746397
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CID 58825513
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
CID 122550321
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene?
The IUPAC name of 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene (CID 102189823) is 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene.
What is the SMILES notation for 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene?
The canonical SMILES for 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene is CCCCCCc1ccc(-c2cc3c4cccc5c(-c6ccc(CCCCCC)s6)cc(c6cccc2c63)c54)s1.
What is the InChIKey of 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene?
The InChIKey is PLKQYOMKCMJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38S2/c1-3-5-7-9-13-25-19-21-35(39-25)31-23-33-29-18-12-16-28-32(36-22-20-26(40-36)14-10-8-6-4-2)24-34(38(28)29)30-17-11-15-27(31)37(30)33/h11-12,15-24H,3-10,13-14H2,1-2H3.
What are the key properties of 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene?
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene has a molecular weight of 558.86 g/mol, XLogP of 12.88, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene is sourced from PubChem (CID 102189823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).