1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea

C102H150N12O6 — CID 132511505

IUPAC1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CNC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C102H150N12O6/c1-91(2,3)61-37-62(92(4,5)6)44-73(43-61)109-85(115)103-55-79-80(56-104-86(116)110-74-45-63(93(7,8)9)38-64(46-74)94(10,11)12)82(58-106-88(118)112-76-49-67(97(19,20)21)40-68(50-76)98(22,23)24)84(60-108-90(120)114-78-53-71(101(31,32)33)42-72(54-78)102(34,35)36)83(59-107-89(119)113-77-51-69(99(25,26)27)41-70(52-77)100(28,29)30)81(79)57-105-87(117)111-75-47-65(95(13,14)15)39-66(48-75)96(16,17)18/h37-54H,55-60H2,1-36H3,(H2,103,109,115)(H2,104,110,116)(H2,105,111,117)(H2,106,112,118)(H2,107,113,119)(H2,108,114,120)
InChIKeyADKSQPDVMZSLIG-UHFFFAOYSA-N
MW1640.40 g/mol
LogP25.19
Rot. Bonds18

About 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea

1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea (PubChem CID 132511505) has the molecular formula C102H150N12O6 and a molecular weight of 1640.40 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
PubChem CID132511505
Molecular FormulaC102H150N12O6
Molecular Weight1640.40 g/mol
Exact Mass1639.18
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CNC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C102H150N12O6/c1-91(2,3)61-37-62(92(4,5)6)44-73(43-61)109-85(115)103-55-79-80(56-104-86(116)110-74-45-63(93(7,8)9)38-64(46-74)94(10,11)12)82(58-106-88(118)112-76-49-67(97(19,20)21)40-68(50-76)98(22,23)24)84(60-108-90(120)114-78-53-71(101(31,32)33)42-72(54-78)102(34,35)36)83(59-107-89(119)113-77-51-69(99(25,26)27)41-70(52-77)100(28,29)30)81(79)57-105-87(117)111-75-47-65(95(13,14)15)39-66(48-75)96(16,17)18/h37-54H,55-60H2,1-36H3,(H2,103,109,115)(H2,104,110,116)(H2,105,111,117)(H2,106,112,118)(H2,107,113,119)(H2,108,114,120)
InChIKeyADKSQPDVMZSLIG-UHFFFAOYSA-N
XLogP25.19
TPSA246.78 Ų
H-Bond Donors12
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.40
LogP ≤ 525.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea (CID 132511505) is 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea is CC(C)(C)c1cc(NC(=O)NCc2c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CNC(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CNC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The InChIKey is ADKSQPDVMZSLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H150N12O6/c1-91(2,3)61-37-62(92(4,5)6)44-73(43-61)109-85(115)103-55-79-80(56-104-86(116)110-74-45-63(93(7,8)9)38-64(46-74)94(10,11)12)82(58-106-88(118)112-76-49-67(97(19,20)21)40-68(50-76)98(22,23)24)84(60-108-90(120)114-78-53-71(101(31,32)33)42-72(54-78)102(34,35)36)83(59-107-89(119)113-77-51-69(99(25,26)27)41-70(52-77)100(28,29)30)81(79)57-105-87(117)111-75-47-65(95(13,14)15)39-66(48-75)96(16,17)18/h37-54H,55-60H2,1-36H3,(H2,103,109,115)(H2,104,110,116)(H2,105,111,117)(H2,106,112,118)(H2,107,113,119)(H2,108,114,120).
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea has a molecular weight of 1640.40 g/mol, XLogP of 25.19, 18 rotatable bonds, 12 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 132511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).