9,23-bis(5-pentoxypentyl)-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

C46H54O2S2 — CID 126749238

IUPAC9,23-bis(5-pentoxypentyl)-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
SMILESCCCCCOCCCCCc1ccc2cc3c(cc2c1)sc1cc2c(cc13)sc1cc3cc(CCCCCOCCCCC)ccc3cc12
InChIInChI=1S/C46H54O2S2/c1-3-5-11-21-47-23-13-7-9-15-33-17-19-35-27-39-41-31-46-42(32-45(41)49-43(39)29-37(35)25-33)40-28-36-20-18-34(26-38(36)30-44(40)50-46)16-10-8-14-24-48-22-12-6-4-2/h17-20,25-32H,3-16,21-24H2,1-2H3
InChIKeySZOPAZQPNUOTCE-UHFFFAOYSA-N
MW703.07 g/mol
LogP14.57
Rot. Bonds20

About 9,23-bis(5-pentoxypentyl)-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

9,23-bis(5-pentoxypentyl)-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 (PubChem CID 126749238) has the molecular formula C46H54O2S2 and a molecular weight of 703.07 g/mol. Its IUPAC name is 9,23-bis(5-pentoxypentyl)-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.

Molecular Properties

Compound Name9,23-bis(5-pentoxypentyl)-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
PubChem CID126749238
Molecular FormulaC46H54O2S2
Molecular Weight703.07 g/mol
Exact Mass702.36
IUPAC Name9,23-bis(5-pentoxypentyl)-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
SMILESCCCCCOCCCCCc1ccc2cc3c(cc2c1)sc1cc2c(cc13)sc1cc3cc(CCCCCOCCCCC)ccc3cc12
InChIInChI=1S/C46H54O2S2/c1-3-5-11-21-47-23-13-7-9-15-33-17-19-35-27-39-41-31-46-42(32-45(41)49-43(39)29-37(35)25-33)40-28-36-20-18-34(26-38(36)30-44(40)50-46)16-10-8-14-24-48-22-12-6-4-2/h17-20,25-32H,3-16,21-24H2,1-2H3
InChIKeySZOPAZQPNUOTCE-UHFFFAOYSA-N
XLogP14.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.07
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,23-bis(5-pentoxypentyl)-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 with MolForge

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Related Compounds

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-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787
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-hexoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901513
7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901505
7-[2-(4-hexylphenyl)ethynyl]-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901572
7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-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 130242794
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
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
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

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(5-pentoxypentyl)-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?
The IUPAC name of 9,23-bis(5-pentoxypentyl)-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 126749238) is 9,23-bis(5-pentoxypentyl)-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.
What is the SMILES notation for 9,23-bis(5-pentoxypentyl)-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?
The canonical SMILES for 9,23-bis(5-pentoxypentyl)-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 is CCCCCOCCCCCc1ccc2cc3c(cc2c1)sc1cc2c(cc13)sc1cc3cc(CCCCCOCCCCC)ccc3cc12.
What is the InChIKey of 9,23-bis(5-pentoxypentyl)-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?
The InChIKey is SZOPAZQPNUOTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O2S2/c1-3-5-11-21-47-23-13-7-9-15-33-17-19-35-27-39-41-31-46-42(32-45(41)49-43(39)29-37(35)25-33)40-28-36-20-18-34(26-38(36)30-44(40)50-46)16-10-8-14-24-48-22-12-6-4-2/h17-20,25-32H,3-16,21-24H2,1-2H3.
What are the key properties of 9,23-bis(5-pentoxypentyl)-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?
9,23-bis(5-pentoxypentyl)-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 has a molecular weight of 703.07 g/mol, XLogP of 14.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(5-pentoxypentyl)-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 is sourced from PubChem (CID 126749238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).