(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol

C69H58I2N4O4S — CID 161426049

IUPAC(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol
SMILESC#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1.CS.[3H]C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1
InChIInChI=1S/2C34H27IN2O2.CH4S/c2*1-5-23-6-8-24(9-7-23)33(38)29-16-14-27(36-29)32(31-21(3)18-20(2)19-22(31)4)28-15-17-30(37-28)34(39)25-10-12-26(35)13-11-25;1-2/h2*1,6-19,32,36-37H,2-4H3;2H,1H3/i1T;;
InChIKeyVXJHQZYPEOVSSB-PCEHLRKDSA-N
MW1295.13 g/mol
LogP15.54
Rot. Bonds14

About (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol

(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol (PubChem CID 161426049) has the molecular formula C69H58I2N4O4S and a molecular weight of 1295.13 g/mol. Its IUPAC name is (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol.

Molecular Properties

Compound Name(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol
PubChem CID161426049
Molecular FormulaC69H58I2N4O4S
Molecular Weight1295.13 g/mol
Exact Mass1294.24
IUPAC Name(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol
SMILESC#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1.CS.[3H]C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1
InChIInChI=1S/2C34H27IN2O2.CH4S/c2*1-5-23-6-8-24(9-7-23)33(38)29-16-14-27(36-29)32(31-21(3)18-20(2)19-22(31)4)28-15-17-30(37-28)34(39)25-10-12-26(35)13-11-25;1-2/h2*1,6-19,32,36-37H,2-4H3;2H,1H3/i1T;;
InChIKeyVXJHQZYPEOVSSB-PCEHLRKDSA-N
XLogP15.54
TPSA131.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.13
LogP ≤ 515.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol with MolForge

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Related Compounds

2-trimethylsilylethyl 4-[bis[5-(4-ethynylbenzoyl)-1H-pyrrol-2-yl]methyl]benzoate
CID 10908300
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
CID 67635923
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
CID 10579447
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
CID 100946928
bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
CID 10859831
1-(4-iodophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966101
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
(3-ethynylphenyl)-(4-ethynylphenyl)methanone
CID 22494575

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol?
The IUPAC name of (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol (CID 161426049) is (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol.
What is the SMILES notation for (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol?
The canonical SMILES for (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol is C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1.CS.[3H]C#Cc1ccc(C(=O)c2ccc(C(c3ccc(C(=O)c4ccc(I)cc4)[nH]3)c3c(C)cc(C)cc3C)[nH]2)cc1.
What is the InChIKey of (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol?
The InChIKey is VXJHQZYPEOVSSB-PCEHLRKDSA-N. The full InChI is InChI=1S/2C34H27IN2O2.CH4S/c2*1-5-23-6-8-24(9-7-23)33(38)29-16-14-27(36-29)32(31-21(3)18-20(2)19-22(31)4)28-15-17-30(37-28)34(39)25-10-12-26(35)13-11-25;1-2/h2*1,6-19,32,36-37H,2-4H3;2H,1H3/i1T;;.
What are the key properties of (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol?
(4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol has a molecular weight of 1295.13 g/mol, XLogP of 15.54, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)-[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]methanone;[5-[[5-(4-iodobenzoyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrol-2-yl]-[4-(2-tritioethynyl)phenyl]methanone;methanethiol is sourced from PubChem (CID 161426049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).