tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane

C48H64S2 — CID 143324806

IUPACtri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane
SMILESCC#CS(C(C)C)(C(C)C)C(C)C.Cc1cc2cc3c(C)c4cc5ccccc5cc4c(C#CS(C(C)C)(C(C)C)C(C)C)c3cc2cc1C
InChIInChI=1S/C36H40S.C12H24S/c1-22(2)37(23(3)4,24(5)6)15-14-32-35-19-29-13-11-10-12-28(29)18-33(35)27(9)34-20-30-16-25(7)26(8)17-31(30)21-36(32)34;1-8-9-13(10(2)3,11(4)5)12(6)7/h10-13,16-24H,1-9H3;10-12H,1-7H3
InChIKeyWPPUSPWQJKFROJ-UHFFFAOYSA-N
MW705.17 g/mol
LogP14.56
Rot. Bonds6

About tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane

tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane (PubChem CID 143324806) has the molecular formula C48H64S2 and a molecular weight of 705.17 g/mol. Its IUPAC name is tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane.

Molecular Properties

Compound Nametri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane
PubChem CID143324806
Molecular FormulaC48H64S2
Molecular Weight705.17 g/mol
Exact Mass704.44
IUPAC Nametri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane
SMILESCC#CS(C(C)C)(C(C)C)C(C)C.Cc1cc2cc3c(C)c4cc5ccccc5cc4c(C#CS(C(C)C)(C(C)C)C(C)C)c3cc2cc1C
InChIInChI=1S/C36H40S.C12H24S/c1-22(2)37(23(3)4,24(5)6)15-14-32-35-19-29-13-11-10-12-28(29)18-33(35)27(9)34-20-30-16-25(7)26(8)17-31(30)21-36(32)34;1-8-9-13(10(2)3,11(4)5)12(6)7/h10-13,16-24H,1-9H3;10-12H,1-7H3
InChIKeyWPPUSPWQJKFROJ-UHFFFAOYSA-N
XLogP14.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane
CID 170210781
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
6,13-dimethylpentacene;ethane
CID 123724624
2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
CID 59779458
1,2,3-trimethylanthracene
CID 3034428
5,13-dimethylpentacene;ethane
CID 144696296
trimethyl-[2-[1-methyl-13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane
CID 59775484
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455
12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
CID 59073288
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
CID 161193415
1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
CID 161265902

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane?
The IUPAC name of tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane (CID 143324806) is tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane.
What is the SMILES notation for tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane?
The canonical SMILES for tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane is CC#CS(C(C)C)(C(C)C)C(C)C.Cc1cc2cc3c(C)c4cc5ccccc5cc4c(C#CS(C(C)C)(C(C)C)C(C)C)c3cc2cc1C.
What is the InChIKey of tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane?
The InChIKey is WPPUSPWQJKFROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40S.C12H24S/c1-22(2)37(23(3)4,24(5)6)15-14-32-35-19-29-13-11-10-12-28(29)18-33(35)27(9)34-20-30-16-25(7)26(8)17-31(30)21-36(32)34;1-8-9-13(10(2)3,11(4)5)12(6)7/h10-13,16-24H,1-9H3;10-12H,1-7H3.
What are the key properties of tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane?
tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane has a molecular weight of 705.17 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane is sourced from PubChem (CID 143324806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).