1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea

C50H32BrF12N2OP — CID 164678767

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C50H32BrF12N2OP/c51-67(38-13-3-1-4-14-38,39-15-5-2-6-16-39,29-30-23-33(47(52,53)54)25-34(24-30)48(55,56)57)43-22-20-32-12-8-10-18-41(32)45(43)44-40-17-9-7-11-31(40)19-21-42(44)65-46(66)64-37-27-35(49(58,59)60)26-36(28-37)50(61,62)63/h1-28H,29H2,(H2,64,65,66)
InChIKeyZVQLHLWQDHQQLU-UHFFFAOYSA-N
MW1015.67 g/mol
LogP15.72
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea (PubChem CID 164678767) has the molecular formula C50H32BrF12N2OP and a molecular weight of 1015.67 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea
PubChem CID164678767
Molecular FormulaC50H32BrF12N2OP
Molecular Weight1015.67 g/mol
Exact Mass1014.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C50H32BrF12N2OP/c51-67(38-13-3-1-4-14-38,39-15-5-2-6-16-39,29-30-23-33(47(52,53)54)25-34(24-30)48(55,56)57)43-22-20-32-12-8-10-18-41(32)45(43)44-40-17-9-7-11-31(40)19-21-42(44)65-46(66)64-37-27-35(49(58,59)60)26-36(28-37)50(61,62)63/h1-28H,29H2,(H2,64,65,66)
InChIKeyZVQLHLWQDHQQLU-UHFFFAOYSA-N
XLogP15.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.67
LogP ≤ 515.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]-3-phenylurea
CID 164679034
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
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1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea
CID 53356393
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60620663
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 142893884
1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 101497992

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea (CID 164678767) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)ccc2ccccc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea?
The InChIKey is ZVQLHLWQDHQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32BrF12N2OP/c51-67(38-13-3-1-4-14-38,39-15-5-2-6-16-39,29-30-23-33(47(52,53)54)25-34(24-30)48(55,56)57)43-22-20-32-12-8-10-18-41(32)45(43)44-40-17-9-7-11-31(40)19-21-42(44)65-46(66)64-37-27-35(49(58,59)60)26-36(28-37)50(61,62)63/h1-28H,29H2,(H2,64,65,66).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea has a molecular weight of 1015.67 g/mol, XLogP of 15.72, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-bromo-diphenyl-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]urea is sourced from PubChem (CID 164678767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).