6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

C42H42S2 — CID 140749582

IUPAC6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccccc7)sc6cc5c4cc3s2)cc1
InChIInChI=1S/C42H42S2/c1-2-3-4-5-6-7-8-9-10-12-15-30-18-20-32(21-19-30)40-27-36-25-34-23-22-33-24-35-26-39(31-16-13-11-14-17-31)43-41(35)28-37(33)38(34)29-42(36)44-40/h11,13-14,16-29H,2-10,12,15H2,1H3
InChIKeyGGMLADDZMXPWPO-UHFFFAOYSA-N
MW610.93 g/mol
LogP14.22
Rot. Bonds13

About 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (PubChem CID 140749582) has the molecular formula C42H42S2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.

Molecular Properties

Compound Name6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
PubChem CID140749582
Molecular FormulaC42H42S2
Molecular Weight610.93 g/mol
Exact Mass610.27
IUPAC Name6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccccc7)sc6cc5c4cc3s2)cc1
InChIInChI=1S/C42H42S2/c1-2-3-4-5-6-7-8-9-10-12-15-30-18-20-32(21-19-30)40-27-36-25-34-23-22-33-24-35-26-39(31-16-13-11-14-17-31)43-41(35)28-37(33)38(34)29-42(36)44-40/h11,13-14,16-29H,2-10,12,15H2,1H3
InChIKeyGGMLADDZMXPWPO-UHFFFAOYSA-N
XLogP14.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 514.22
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_3', 'substructure': 'N/A'}

Analyze 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene with MolForge

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Related Compounds

2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
1-pentadecyl-4-phenylbenzene
CID 57166115
2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
CID 134205472
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 158613956
4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole
CID 132523732
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480

Frequently Asked Questions

What is the IUPAC name of 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The IUPAC name of 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (CID 140749582) is 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.
What is the SMILES notation for 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The canonical SMILES for 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is CCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccccc7)sc6cc5c4cc3s2)cc1.
What is the InChIKey of 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The InChIKey is GGMLADDZMXPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42S2/c1-2-3-4-5-6-7-8-9-10-12-15-30-18-20-32(21-19-30)40-27-36-25-34-23-22-33-24-35-26-39(31-16-13-11-14-17-31)43-41(35)28-37(33)38(34)29-42(36)44-40/h11,13-14,16-29H,2-10,12,15H2,1H3.
What are the key properties of 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene has a molecular weight of 610.93 g/mol, XLogP of 14.22, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 140749582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).