8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C86H102S2+2 — CID 163843252

IUPAC8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21.c1ccc(C2CC3CC2C2CCCC32)cc1.c1ccc([SH+]c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C48H57S.C22H24S.C16H20/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42;1-2-5-17(6-3-1)23-18-11-9-15(10-12-18)21-13-16-14-22(21)20-8-4-7-19(16)20;1-2-5-11(6-3-1)15-9-12-10-16(15)14-8-4-7-13(12)14/h10-21,31-33,37-48H,1-9,22-27H2;1-3,5-6,9-12,16,19-22H,4,7-8,13-14H2;1-3,5-6,12-16H,4,7-10H2/q+1;;/p+1
InChIKeyONWOSDDNTSJFPF-UHFFFAOYSA-O
MW1199.90 g/mol
LogP22.09
Rot. Bonds10

About 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 163843252) has the molecular formula C86H102S2+2 and a molecular weight of 1199.90 g/mol. Its IUPAC name is 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Name8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID163843252
Molecular FormulaC86H102S2+2
Molecular Weight1199.90 g/mol
Exact Mass1198.74
IUPAC Name8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21.c1ccc(C2CC3CC2C2CCCC32)cc1.c1ccc([SH+]c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C48H57S.C22H24S.C16H20/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42;1-2-5-17(6-3-1)23-18-11-9-15(10-12-18)21-13-16-14-22(21)20-8-4-7-19(16)20;1-2-5-11(6-3-1)15-9-12-10-16(15)14-8-4-7-13(12)14/h10-21,31-33,37-48H,1-9,22-27H2;1-3,5-6,9-12,16,19-22H,4,7-8,13-14H2;1-3,5-6,12-16H,4,7-10H2/q+1;;/p+1
InChIKeyONWOSDDNTSJFPF-UHFFFAOYSA-O
XLogP22.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.90
LogP ≤ 522.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 163843252) is 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21.c1ccc(C2CC3CC2C2CCCC32)cc1.c1ccc([SH+]c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is ONWOSDDNTSJFPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H57S.C22H24S.C16H20/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42;1-2-5-17(6-3-1)23-18-11-9-15(10-12-18)21-13-16-14-22(21)20-8-4-7-19(16)20;1-2-5-11(6-3-1)15-9-12-10-16(15)14-8-4-7-13(12)14/h10-21,31-33,37-48H,1-9,22-27H2;1-3,5-6,9-12,16,19-22H,4,7-8,13-14H2;1-3,5-6,12-16H,4,7-10H2/q+1;;/p+1.
What are the key properties of 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 1199.90 g/mol, XLogP of 22.09, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyltricyclo[5.2.1.02,6]decane;phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium;tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 163843252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).