8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

C50H42OS — CID 155104511

IUPAC8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESCC(C)(C)C1c2ccccc2-c2oc3ccccc3c2-c2cc(-c3ccc4c(c3)-c3sc5ccccc5c3-c3ccccc3C4C(C)(C)C)ccc21
InChIInChI=1S/C50H42OS/c1-49(2,3)45-32-16-8-7-15-31(32)44-38-20-12-14-22-42(38)52-48(44)40-28-30(24-26-35(40)45)29-23-25-34-39(27-29)43-37-19-11-13-21-41(37)51-47(43)36-18-10-9-17-33(36)46(34)50(4,5)6/h7-28,45-46H,1-6H3
InChIKeyYSYARBIXUHYDNO-UHFFFAOYSA-N
MW690.95 g/mol
LogP14.97
Rot. Bonds1

About 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (PubChem CID 155104511) has the molecular formula C50H42OS and a molecular weight of 690.95 g/mol. Its IUPAC name is 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.

Molecular Properties

Compound Name8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
PubChem CID155104511
Molecular FormulaC50H42OS
Molecular Weight690.95 g/mol
Exact Mass690.30
IUPAC Name8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESCC(C)(C)C1c2ccccc2-c2oc3ccccc3c2-c2cc(-c3ccc4c(c3)-c3sc5ccccc5c3-c3ccccc3C4C(C)(C)C)ccc21
InChIInChI=1S/C50H42OS/c1-49(2,3)45-32-16-8-7-15-31(32)44-38-20-12-14-22-42(38)52-48(44)40-28-30(24-26-35(40)45)29-23-25-34-39(27-29)43-37-19-11-13-21-41(37)51-47(43)36-18-10-9-17-33(36)46(34)50(4,5)6/h7-28,45-46H,1-6H3
InChIKeyYSYARBIXUHYDNO-UHFFFAOYSA-N
XLogP14.97
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The IUPAC name of 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (CID 155104511) is 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.
What is the SMILES notation for 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The canonical SMILES for 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is CC(C)(C)C1c2ccccc2-c2oc3ccccc3c2-c2cc(-c3ccc4c(c3)-c3sc5ccccc5c3-c3ccccc3C4C(C)(C)C)ccc21.
What is the InChIKey of 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The InChIKey is YSYARBIXUHYDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42OS/c1-49(2,3)45-32-16-8-7-15-31(32)44-38-20-12-14-22-42(38)52-48(44)40-28-30(24-26-35(40)45)29-23-25-34-39(27-29)43-37-19-11-13-21-41(37)51-47(43)36-18-10-9-17-33(36)46(34)50(4,5)6/h7-28,45-46H,1-6H3.
What are the key properties of 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene has a molecular weight of 690.95 g/mol, XLogP of 14.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is sourced from PubChem (CID 155104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).