9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

C34H30S2 — CID 58426688

IUPAC9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
SMILESCCCCc1ccc2sc3c4cc5ccc6c7cc(CCCC)ccc7sc6c5cc4ccc3c2c1
InChIInChI=1S/C34H30S2/c1-3-5-7-21-9-15-31-29(17-21)25-13-11-23-20-28-24(19-27(23)33(25)35-31)12-14-26-30-18-22(8-6-4-2)10-16-32(30)36-34(26)28/h9-20H,3-8H2,1-2H3
InChIKeyGLFZDCSRVCLGDP-UHFFFAOYSA-N
MW502.75 g/mol
LogP11.41
Rot. Bonds6

About 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (PubChem CID 58426688) has the molecular formula C34H30S2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.

Molecular Properties

Compound Name9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
PubChem CID58426688
Molecular FormulaC34H30S2
Molecular Weight502.75 g/mol
Exact Mass502.18
IUPAC Name9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
SMILESCCCCc1ccc2sc3c4cc5ccc6c7cc(CCCC)ccc7sc6c5cc4ccc3c2c1
InChIInChI=1S/C34H30S2/c1-3-5-7-21-9-15-31-29(17-21)25-13-11-23-20-28-24(19-27(23)33(25)35-31)12-14-26-30-18-22(8-6-4-2)10-16-32(30)36-34(26)28/h9-20H,3-8H2,1-2H3
InChIKeyGLFZDCSRVCLGDP-UHFFFAOYSA-N
XLogP11.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene with MolForge

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Related Compounds

7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229155
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500
6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene
CID 168727248
17-butyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116958
6,18-bis(4-hexylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229157
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
2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
CID 89027833

Frequently Asked Questions

What is the IUPAC name of 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The IUPAC name of 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (CID 58426688) is 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.
What is the SMILES notation for 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The canonical SMILES for 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is CCCCc1ccc2sc3c4cc5ccc6c7cc(CCCC)ccc7sc6c5cc4ccc3c2c1.
What is the InChIKey of 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
The InChIKey is GLFZDCSRVCLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30S2/c1-3-5-7-21-9-15-31-29(17-21)25-13-11-23-20-28-24(19-27(23)33(25)35-31)12-14-26-30-18-22(8-6-4-2)10-16-32(30)36-34(26)28/h9-20H,3-8H2,1-2H3.
What are the key properties of 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene has a molecular weight of 502.75 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is sourced from PubChem (CID 58426688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).