CID 174014927

C65H64BN2 — CID 174014927

IUPAC—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c(-c4cc5c(cc4Nc4ccc(-c6ccccc6)cc4)C(C)(C)CCC5(C)C)cc(-c4ccccc4)cc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H64BN2/c1-42-35-52-55(65(8,9)34-31-62(52,2)3)41-58(42)68-59-37-47(44-21-15-11-16-22-44)27-30-56(59)66-61-51(36-48(38-60(61)68)45-23-17-12-18-24-45)50-39-53-54(64(6,7)33-32-63(53,4)5)40-57(50)67-49-28-25-46(26-29-49)43-19-13-10-14-20-43/h10-30,35-41,67H,31-34H2,1-9H3
InChIKeyHDNUQGNWKBMZSH-UHFFFAOYSA-N
MW884.05 g/mol
LogP16.54
Rot. Bonds7

About CID 174014927

CID 174014927 (PubChem CID 174014927) has the molecular formula C65H64BN2 and a molecular weight of 884.05 g/mol.

Molecular Properties

Compound NameCID 174014927
PubChem CID174014927
Molecular FormulaC65H64BN2
Molecular Weight884.05 g/mol
Exact Mass883.52
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c(-c4cc5c(cc4Nc4ccc(-c6ccccc6)cc4)C(C)(C)CCC5(C)C)cc(-c4ccccc4)cc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H64BN2/c1-42-35-52-55(65(8,9)34-31-62(52,2)3)41-58(42)68-59-37-47(44-21-15-11-16-22-44)27-30-56(59)66-61-51(36-48(38-60(61)68)45-23-17-12-18-24-45)50-39-53-54(64(6,7)33-32-63(53,4)5)40-57(50)67-49-28-25-46(26-29-49)43-19-13-10-14-20-43/h10-30,35-41,67H,31-34H2,1-9H3
InChIKeyHDNUQGNWKBMZSH-UHFFFAOYSA-N
XLogP16.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.05
LogP ≤ 516.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174018433
CID 174018433
CID 174017613
CID 174017613
CID 174133044
CID 174133044
CID 174132991
CID 174132991
CID 174018023
CID 174018023
CID 174017395
CID 174017395
CID 174015783
CID 174015783
CID 174014741
CID 174014741
3-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-5,5,8,8-tetramethyl-N-(4-phenylphenyl)-6,7-dihydronaphthalen-2-amine
CID 167133338
5,5,8,8-tetramethyl-N,3-diphenyl-6,7-dihydronaphthalen-2-amine
CID 163300047
CID 174017078
CID 174017078
CID 174015734
CID 174015734

Frequently Asked Questions

What is the IUPAC name of CID 174014927?
The IUPAC name of CID 174014927 (CID 174014927) is not available.
What is the SMILES notation for CID 174014927?
The canonical SMILES for CID 174014927 is Cc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c(-c4cc5c(cc4Nc4ccc(-c6ccccc6)cc4)C(C)(C)CCC5(C)C)cc(-c4ccccc4)cc31)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174014927?
The InChIKey is HDNUQGNWKBMZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64BN2/c1-42-35-52-55(65(8,9)34-31-62(52,2)3)41-58(42)68-59-37-47(44-21-15-11-16-22-44)27-30-56(59)66-61-51(36-48(38-60(61)68)45-23-17-12-18-24-45)50-39-53-54(64(6,7)33-32-63(53,4)5)40-57(50)67-49-28-25-46(26-29-49)43-19-13-10-14-20-43/h10-30,35-41,67H,31-34H2,1-9H3.
What are the key properties of CID 174014927?
CID 174014927 has a molecular weight of 884.05 g/mol, XLogP of 16.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014927 is sourced from PubChem (CID 174014927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).