CID 168993959

C66H52B10BrN3O — CID 168993959

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3cc(C(C)(C)C)cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c3Br)c2)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C66H52B10BrN3O/c1-64(2,3)37-20-26-41(27-21-37)78(42-28-22-38(23-29-42)65(4,5)6)47-32-39(66(7,8)9)33-48(61(47)77)79(40-24-17-35(18-25-40)36-19-30-46-45-15-10-11-16-49(45)81-50(46)31-36)43-13-12-14-44(34-43)80(62-57(73)53(69)51(67)54(70)58(62)74)63-59(75)55(71)52(68)56(72)60(63)76/h10-34H,1-9H3
InChIKeyUDCYRUFACUXUNQ-UHFFFAOYSA-N
MW1091.19 g/mol
LogP8.26
Rot. Bonds10

About CID 168993959

CID 168993959 (PubChem CID 168993959) has the molecular formula C66H52B10BrN3O and a molecular weight of 1091.19 g/mol.

Molecular Properties

Compound NameCID 168993959
PubChem CID168993959
Molecular FormulaC66H52B10BrN3O
Molecular Weight1091.19 g/mol
Exact Mass1091.42
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3cc(C(C)(C)C)cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c3Br)c2)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C66H52B10BrN3O/c1-64(2,3)37-20-26-41(27-21-37)78(42-28-22-38(23-29-42)65(4,5)6)47-32-39(66(7,8)9)33-48(61(47)77)79(40-24-17-35(18-25-40)36-19-30-46-45-15-10-11-16-49(45)81-50(46)31-36)43-13-12-14-44(34-43)80(62-57(73)53(69)51(67)54(70)58(62)74)63-59(75)55(71)52(68)56(72)60(63)76/h10-34H,1-9H3
InChIKeyUDCYRUFACUXUNQ-UHFFFAOYSA-N
XLogP8.26
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.19
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[4-(4-tert-butylphenyl)phenyl]phenanthren-2-amine;N,N-bis(4-phenylphenyl)phenanthren-2-amine;N-phenanthren-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 164956359
2-tert-butyl-N-(4-dibenzofuran-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 176781189
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
N-(4-tert-butylphenyl)-N-(4-dibenzofuran-2-ylphenyl)phenanthren-2-amine
CID 121327873
N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,3-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161375277
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
7-(7-dibenzofuran-3-yldibenzofuran-3-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 174244796
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118186800
3-N-dibenzofuran-3-yl-4,6-diphenyl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
CID 118603848
5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 164760005

Frequently Asked Questions

What is the IUPAC name of CID 168993959?
The IUPAC name of CID 168993959 (CID 168993959) is not available.
What is the SMILES notation for CID 168993959?
The canonical SMILES for CID 168993959 is [B]c1c([B])c([B])c(N(c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3cc(C(C)(C)C)cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c3Br)c2)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 168993959?
The InChIKey is UDCYRUFACUXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52B10BrN3O/c1-64(2,3)37-20-26-41(27-21-37)78(42-28-22-38(23-29-42)65(4,5)6)47-32-39(66(7,8)9)33-48(61(47)77)79(40-24-17-35(18-25-40)36-19-30-46-45-15-10-11-16-49(45)81-50(46)31-36)43-13-12-14-44(34-43)80(62-57(73)53(69)51(67)54(70)58(62)74)63-59(75)55(71)52(68)56(72)60(63)76/h10-34H,1-9H3.
What are the key properties of CID 168993959?
CID 168993959 has a molecular weight of 1091.19 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168993959 is sourced from PubChem (CID 168993959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).