2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C45H46O4S2 — CID 129119967

IUPAC2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3cc12)(CC)OC
InChIInChI=1S/C45H46O4S2/c1-9-44(10-2,48-7)23-21-36-38-25-32-15-13-14-16-33(32)26-39(38)37(22-24-45(11-3,12-4)49-8)41-29-42-34(27-40(36)41)28-43(50-42)51(46,47)35-19-17-31(18-20-35)30(5)6/h13-20,25-30H,9-12H2,1-8H3
InChIKeyJCKCYDAPOUJFTD-UHFFFAOYSA-N
MW714.99 g/mol
LogP11.43
Rot. Bonds9

About 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 129119967) has the molecular formula C45H46O4S2 and a molecular weight of 714.99 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
PubChem CID129119967
Molecular FormulaC45H46O4S2
Molecular Weight714.99 g/mol
Exact Mass714.28
IUPAC Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3cc12)(CC)OC
InChIInChI=1S/C45H46O4S2/c1-9-44(10-2,48-7)23-21-36-38-25-32-15-13-14-16-33(32)26-39(38)37(22-24-45(11-3,12-4)49-8)41-29-42-34(27-40(36)41)28-43(50-42)51(46,47)35-19-17-31(18-20-35)30(5)6/h13-20,25-30H,9-12H2,1-8H3
InChIKeyJCKCYDAPOUJFTD-UHFFFAOYSA-N
XLogP11.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129119958
2,12-Bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129119963
7-Fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120001
2,12-Bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120007
2,12-Bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120008
7-Fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120015
2,12-Bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120016
2,12-Bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120018
2,12-Bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120019
16,19-Difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120020
7-(4-Tert-butylphenyl)sulfanyl-19-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
CID 129120022
7,19-Bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411040

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 129119967) is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is CCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3cc12)(CC)OC.
What is the InChIKey of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The InChIKey is JCKCYDAPOUJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46O4S2/c1-9-44(10-2,48-7)23-21-36-38-25-32-15-13-14-16-33(32)26-39(38)37(22-24-45(11-3,12-4)49-8)41-29-42-34(27-40(36)41)28-43(50-42)51(46,47)35-19-17-31(18-20-35)30(5)6/h13-20,25-30H,9-12H2,1-8H3.
What are the key properties of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 714.99 g/mol, XLogP of 11.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 129119967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).