CID 174113452

C66H61BN3 — CID 174113452

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c4c5c(c6ccccc36)c3ccc6ccccc6c3n5-c3cc5c(cc3[B]4)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C66H61BN3/c1-63(2)33-34-64(3,4)52-37-42(28-32-51(52)63)68-56-38-45(69(43-20-11-9-12-21-43)44-22-13-10-14-23-44)29-31-49(56)58-47-25-17-18-26-48(47)59-50-30-27-41-19-15-16-24-46(41)61(50)70-57-40-54-53(39-55(57)67-60(58)62(59)70)65(5,6)35-36-66(54,7)8/h9-32,37-40,68H,33-36H2,1-8H3
InChIKeyZKBNLWYYSRAZFI-UHFFFAOYSA-N
MW907.05 g/mol
LogP16.64
Rot. Bonds6

About CID 174113452

CID 174113452 (PubChem CID 174113452) has the molecular formula C66H61BN3 and a molecular weight of 907.05 g/mol.

Molecular Properties

Compound NameCID 174113452
PubChem CID174113452
Molecular FormulaC66H61BN3
Molecular Weight907.05 g/mol
Exact Mass906.50
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c4c5c(c6ccccc36)c3ccc6ccccc6c3n5-c3cc5c(cc3[B]4)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C66H61BN3/c1-63(2)33-34-64(3,4)52-37-42(28-32-51(52)63)68-56-38-45(69(43-20-11-9-12-21-43)44-22-13-10-14-23-44)29-31-49(56)58-47-25-17-18-26-48(47)59-50-30-27-41-19-15-16-24-46(41)61(50)70-57-40-54-53(39-55(57)67-60(58)62(59)70)65(5,6)35-36-66(54,7)8/h9-32,37-40,68H,33-36H2,1-8H3
InChIKeyZKBNLWYYSRAZFI-UHFFFAOYSA-N
XLogP16.64
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174113438
CID 174113438
CID 174113646
CID 174113646
CID 174014523
CID 174014523
CID 174113421
CID 174113421
5,5,8,8-tetramethyl-N,N-diphenyl-13-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,13-diaza-12-boradecacyclo[18.17.2.02,11.04,9.012,39.014,19.021,26.027,38.028,37.030,35]nonatriaconta-2,4(9),10,14(19),15,17,20(39),21,23,25,27(38),28,30,32,34,36-hexadecaen-16-amine
CID 174115347
CID 174114849
CID 174114849
5,5,8,8-tetramethyl-N-naphthalen-1-yl-6,7-dihydronaphthalen-2-amine
CID 170774428
CID 174115151
CID 174115151
CID 174015478
CID 174015478
CID 174114336
CID 174114336
CID 174133007
CID 174133007
CID 174114845
CID 174114845

Frequently Asked Questions

What is the IUPAC name of CID 174113452?
The IUPAC name of CID 174113452 (CID 174113452) is not available.
What is the SMILES notation for CID 174113452?
The canonical SMILES for CID 174113452 is CC1(C)CCC(C)(C)c2cc(Nc3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c4c5c(c6ccccc36)c3ccc6ccccc6c3n5-c3cc5c(cc3[B]4)C(C)(C)CCC5(C)C)ccc21.
What is the InChIKey of CID 174113452?
The InChIKey is ZKBNLWYYSRAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61BN3/c1-63(2)33-34-64(3,4)52-37-42(28-32-51(52)63)68-56-38-45(69(43-20-11-9-12-21-43)44-22-13-10-14-23-44)29-31-49(56)58-47-25-17-18-26-48(47)59-50-30-27-41-19-15-16-24-46(41)61(50)70-57-40-54-53(39-55(57)67-60(58)62(59)70)65(5,6)35-36-66(54,7)8/h9-32,37-40,68H,33-36H2,1-8H3.
What are the key properties of CID 174113452?
CID 174113452 has a molecular weight of 907.05 g/mol, XLogP of 16.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113452 is sourced from PubChem (CID 174113452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).