methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane

C42H46O2S2 — CID 140677515

IUPACmethylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane
SMILESC=S(CCC)CCCCc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(SCCCCCCCC)ccc3cc12
InChIInChI=1S/C42H46O2S2/c1-4-6-7-8-9-11-18-45-34-17-16-31-24-36-38-28-41-37(27-42(38)44-40(36)26-33(31)22-34)35-23-30-15-14-29(21-32(30)25-39(35)43-41)13-10-12-20-46(3)19-5-2/h14-17,21-28H,3-13,18-20H2,1-2H3
InChIKeyVVRJWZHJDYGJPZ-UHFFFAOYSA-N
MW646.96 g/mol
LogP13.68
Rot. Bonds15

About methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane

methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane (PubChem CID 140677515) has the molecular formula C42H46O2S2 and a molecular weight of 646.96 g/mol. Its IUPAC name is methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane.

Molecular Properties

Compound Namemethylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane
PubChem CID140677515
Molecular FormulaC42H46O2S2
Molecular Weight646.96 g/mol
Exact Mass646.29
IUPAC Namemethylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane
SMILESC=S(CCC)CCCCc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(SCCCCCCCC)ccc3cc12
InChIInChI=1S/C42H46O2S2/c1-4-6-7-8-9-11-18-45-34-17-16-31-24-36-38-28-41-37(27-42(38)44-40(36)26-33(31)22-34)35-23-30-15-14-29(21-32(30)25-39(35)43-41)13-10-12-20-46(3)19-5-2/h14-17,21-28H,3-13,18-20H2,1-2H3
InChIKeyVVRJWZHJDYGJPZ-UHFFFAOYSA-N
XLogP13.68
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane with MolForge

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Related Compounds

8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118153192
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
2-octylanthracene
CID 23131226
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118150998
7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834
1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
6,13-dibromo-2-tetracosylpentacene
CID 162372248

Frequently Asked Questions

What is the IUPAC name of methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane?
The IUPAC name of methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane (CID 140677515) is methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane.
What is the SMILES notation for methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane?
The canonical SMILES for methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane is C=S(CCC)CCCCc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(SCCCCCCCC)ccc3cc12.
What is the InChIKey of methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane?
The InChIKey is VVRJWZHJDYGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O2S2/c1-4-6-7-8-9-11-18-45-34-17-16-31-24-36-38-28-41-37(27-42(38)44-40(36)26-33(31)22-34)35-23-30-15-14-29(21-32(30)25-39(35)43-41)13-10-12-20-46(3)19-5-2/h14-17,21-28H,3-13,18-20H2,1-2H3.
What are the key properties of methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane?
methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane has a molecular weight of 646.96 g/mol, XLogP of 13.68, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane is sourced from PubChem (CID 140677515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).