9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C66H74S6 — CID 146186660

IUPAC9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCc1ccc(SC(Sc2ccc(CCCCCC)cc2)=C2c3cc4c(cc3-c3sccc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2ccsc2-4)cc1
InChIInChI=1S/C66H74S6/c1-5-9-13-17-21-47-25-33-51(34-26-47)69-65(70-52-35-27-48(28-36-52)22-18-14-10-6-2)61-55-41-43-67-63(55)59-46-58-60(45-57(59)61)64-56(42-44-68-64)62(58)66(71-53-37-29-49(30-38-53)23-19-15-11-7-3)72-54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKeyNSFZQRMNHCMCNX-UHFFFAOYSA-N
MW1059.72 g/mol
LogP22.86
Rot. Bonds28

About 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 146186660) has the molecular formula C66H74S6 and a molecular weight of 1059.72 g/mol. Its IUPAC name is 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID146186660
Molecular FormulaC66H74S6
Molecular Weight1059.72 g/mol
Exact Mass1058.41
IUPAC Name9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCc1ccc(SC(Sc2ccc(CCCCCC)cc2)=C2c3cc4c(cc3-c3sccc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2ccsc2-4)cc1
InChIInChI=1S/C66H74S6/c1-5-9-13-17-21-47-25-33-51(34-26-47)69-65(70-52-35-27-48(28-36-52)22-18-14-10-6-2)61-55-41-43-67-63(55)59-46-58-60(45-57(59)61)64-56(42-44-68-64)62(58)66(71-53-37-29-49(30-38-53)23-19-15-11-7-3)72-54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKeyNSFZQRMNHCMCNX-UHFFFAOYSA-N
XLogP22.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.72
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Related Compounds

(9Z,18E)-9,18-bis[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,15-hexaene
CID 137415724
(4-hexylphenyl) carbamodithioate
CID 174477141
2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 167035393
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
CID 162318522
CID 162318522
2-(4-hexylthiophen-2-yl)thiophene-3-carbonyl fluoride
CID 87065877
5,5,23,23-tetrakis(4-hexylphenyl)-9,14,19-trithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaene
CID 122389919
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 88640500

Frequently Asked Questions

What is the IUPAC name of 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 146186660) is 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCc1ccc(SC(Sc2ccc(CCCCCC)cc2)=C2c3cc4c(cc3-c3sccc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2ccsc2-4)cc1.
What is the InChIKey of 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is NSFZQRMNHCMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74S6/c1-5-9-13-17-21-47-25-33-51(34-26-47)69-65(70-52-35-27-48(28-36-52)22-18-14-10-6-2)61-55-41-43-67-63(55)59-46-58-60(45-57(59)61)64-56(42-44-68-64)62(58)66(71-53-37-29-49(30-38-53)23-19-15-11-7-3)72-54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3.
What are the key properties of 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 1059.72 g/mol, XLogP of 22.86, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 146186660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).