CID 174014396

C52H62BN2 — CID 174014396

IUPAC—
SMILESCc1cccc(C)c1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C52H62BN2/c1-32-17-16-18-33(2)45(32)34-27-40(39-24-21-36(49(6,7)8)31-43(39)54-38-22-19-35(20-23-38)48(3,4)5)46-44(28-34)55-47-41(51(12)25-14-15-26-52(51,55)13)29-37(50(9,10)11)30-42(47)53-46/h16-24,27-31,54H,14-15,25-26H2,1-13H3
InChIKeyOVCXUYDPYCOICW-UHFFFAOYSA-N
MW725.89 g/mol
LogP12.98
Rot. Bonds4

About CID 174014396

CID 174014396 (PubChem CID 174014396) has the molecular formula C52H62BN2 and a molecular weight of 725.89 g/mol.

Molecular Properties

Compound NameCID 174014396
PubChem CID174014396
Molecular FormulaC52H62BN2
Molecular Weight725.89 g/mol
Exact Mass725.50
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C52H62BN2/c1-32-17-16-18-33(2)45(32)34-27-40(39-24-21-36(49(6,7)8)31-43(39)54-38-22-19-35(20-23-38)48(3,4)5)46-44(28-34)55-47-41(51(12)25-14-15-26-52(51,55)13)29-37(50(9,10)11)30-42(47)53-46/h16-24,27-31,54H,14-15,25-26H2,1-13H3
InChIKeyOVCXUYDPYCOICW-UHFFFAOYSA-N
XLogP12.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 512.98
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 174127370
CID 174127370
CID 174018532
CID 174018532
CID 174018531
CID 174018531
11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174014395
11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014305
CID 174132436
CID 174132436
27-tert-butyl-2-(4-tert-butylphenyl)-19,24-dimethyl-15-(2-methylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,25(31),26,28-undecaene
CID 174127563
CID 174132427
CID 174132427
11-tert-butyl-3,8-dimethyl-24-(2-methylphenyl)-19-phenyl-15-(4-phenylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174123419
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014909
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
4,25-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,22,22-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
CID 164841832

Frequently Asked Questions

What is the IUPAC name of CID 174014396?
The IUPAC name of CID 174014396 (CID 174014396) is not available.
What is the SMILES notation for CID 174014396?
The canonical SMILES for CID 174014396 is Cc1cccc(C)c1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2.
What is the InChIKey of CID 174014396?
The InChIKey is OVCXUYDPYCOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62BN2/c1-32-17-16-18-33(2)45(32)34-27-40(39-24-21-36(49(6,7)8)31-43(39)54-38-22-19-35(20-23-38)48(3,4)5)46-44(28-34)55-47-41(51(12)25-14-15-26-52(51,55)13)29-37(50(9,10)11)30-42(47)53-46/h16-24,27-31,54H,14-15,25-26H2,1-13H3.
What are the key properties of CID 174014396?
CID 174014396 has a molecular weight of 725.89 g/mol, XLogP of 12.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014396 is sourced from PubChem (CID 174014396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).