1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea

C134H132N14O10 — CID 157465346

IUPAC1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccccc2)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccccc3)n2)c1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)c2)cc1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H46N4O4.C45H45N5O4.C43H41N5O2/c1-45(2,3)35-16-26-41(49-43(51)47-37-18-22-39(53-7)23-19-37)33(29-35)14-12-31-10-9-11-32(28-31)13-15-34-30-36(46(4,5)6)17-27-42(34)50-44(52)48-38-20-24-40(54-8)25-21-38;1-44(2,3)32-14-26-40(49-42(51)47-36-18-22-38(53-7)23-19-36)30(28-32)12-16-34-10-9-11-35(46-34)17-13-31-29-33(45(4,5)6)15-27-41(31)50-43(52)48-37-20-24-39(54-8)25-21-37;1-42(2,3)32-22-26-38(47-40(49)45-34-14-9-7-10-15-34)30(28-32)20-24-36-18-13-19-37(44-36)25-21-31-29-33(43(4,5)6)23-27-39(31)48-41(50)46-35-16-11-8-12-17-35/h9-11,16-30H,1-8H3,(H2,47,49,51)(H2,48,50,52);9-11,14-15,18-29H,1-8H3,(H2,47,49,51)(H2,48,50,52);7-19,22-23,26-29H,1-6H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyBUKGVNPITSOLAF-UHFFFAOYSA-N
MW2098.62 g/mol
LogP29.93
Rot. Bonds16

About 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea

1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea (PubChem CID 157465346) has the molecular formula C134H132N14O10 and a molecular weight of 2098.62 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea
PubChem CID157465346
Molecular FormulaC134H132N14O10
Molecular Weight2098.62 g/mol
Exact Mass2097.03
IUPAC Name1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccccc2)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccccc3)n2)c1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)c2)cc1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H46N4O4.C45H45N5O4.C43H41N5O2/c1-45(2,3)35-16-26-41(49-43(51)47-37-18-22-39(53-7)23-19-37)33(29-35)14-12-31-10-9-11-32(28-31)13-15-34-30-36(46(4,5)6)17-27-42(34)50-44(52)48-38-20-24-40(54-8)25-21-38;1-44(2,3)32-14-26-40(49-42(51)47-36-18-22-38(53-7)23-19-36)30(28-32)12-16-34-10-9-11-35(46-34)17-13-31-29-33(45(4,5)6)15-27-41(31)50-43(52)48-37-20-24-39(54-8)25-21-37;1-42(2,3)32-22-26-38(47-40(49)45-34-14-9-7-10-15-34)30(28-32)20-24-36-18-13-19-37(44-36)25-21-31-29-33(43(4,5)6)23-27-39(31)48-41(50)46-35-16-11-8-12-17-35/h9-11,16-30H,1-8H3,(H2,47,49,51)(H2,48,50,52);9-11,14-15,18-29H,1-8H3,(H2,47,49,51)(H2,48,50,52);7-19,22-23,26-29H,1-6H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyBUKGVNPITSOLAF-UHFFFAOYSA-N
XLogP29.93
TPSA309.48 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.62
LogP ≤ 529.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea with MolForge

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Related Compounds

N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide
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1-(4-anilino-2-methoxyphenyl)-3-phenylurea
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2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid
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1,3-bis(4-methoxyphenyl)urea
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N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
1-(4-methoxyphenyl)-3-[8-[(4-methoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102497884
1-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)urea
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1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea
CID 91566130
1-(2-bromophenyl)-3-(4-methoxyphenyl)urea
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1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea (CID 157465346) is 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea is CC(C)(C)c1ccc(NC(=O)Nc2ccccc2)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccccc3)n2)c1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)c2)cc1.COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea?
The InChIKey is BUKGVNPITSOLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N4O4.C45H45N5O4.C43H41N5O2/c1-45(2,3)35-16-26-41(49-43(51)47-37-18-22-39(53-7)23-19-37)33(29-35)14-12-31-10-9-11-32(28-31)13-15-34-30-36(46(4,5)6)17-27-42(34)50-44(52)48-38-20-24-40(54-8)25-21-38;1-44(2,3)32-14-26-40(49-42(51)47-36-18-22-38(53-7)23-19-36)30(28-32)12-16-34-10-9-11-35(46-34)17-13-31-29-33(45(4,5)6)15-27-41(31)50-43(52)48-37-20-24-39(54-8)25-21-37;1-42(2,3)32-22-26-38(47-40(49)45-34-14-9-7-10-15-34)30(28-32)20-24-36-18-13-19-37(44-36)25-21-31-29-33(43(4,5)6)23-27-39(31)48-41(50)46-35-16-11-8-12-17-35/h9-11,16-30H,1-8H3,(H2,47,49,51)(H2,48,50,52);9-11,14-15,18-29H,1-8H3,(H2,47,49,51)(H2,48,50,52);7-19,22-23,26-29H,1-6H3,(H2,45,47,49)(H2,46,48,50).
What are the key properties of 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea?
1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea has a molecular weight of 2098.62 g/mol, XLogP of 29.93, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea is sourced from PubChem (CID 157465346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).