CID 174018532

C45H46BN2 — CID 174018532

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc(-c3cccc4c3Nc3ccccc3C4(C)C)c1[B]2
InChIInChI=1S/C45H46BN2/c1-42(2,3)30-26-35-41-36(27-30)46-39-32(31-18-15-20-34-40(31)47-37-21-12-11-19-33(37)43(34,4)5)24-29(28-16-9-8-10-17-28)25-38(39)48(41)45(7)23-14-13-22-44(35,45)6/h8-12,15-21,24-27,47H,13-14,22-23H2,1-7H3
InChIKeyOUFFABVCLWNHDW-UHFFFAOYSA-N
MW625.69 g/mol
LogP10.41
Rot. Bonds2

About CID 174018532

CID 174018532 (PubChem CID 174018532) has the molecular formula C45H46BN2 and a molecular weight of 625.69 g/mol.

Molecular Properties

Compound NameCID 174018532
PubChem CID174018532
Molecular FormulaC45H46BN2
Molecular Weight625.69 g/mol
Exact Mass625.38
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc(-c3cccc4c3Nc3ccccc3C4(C)C)c1[B]2
InChIInChI=1S/C45H46BN2/c1-42(2,3)30-26-35-41-36(27-30)46-39-32(31-18-15-20-34-40(31)47-37-21-12-11-19-33(37)43(34,4)5)24-29(28-16-9-8-10-17-28)25-38(39)48(41)45(7)23-14-13-22-44(35,45)6/h8-12,15-21,24-27,47H,13-14,22-23H2,1-7H3
InChIKeyOUFFABVCLWNHDW-UHFFFAOYSA-N
XLogP10.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 510.41
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 174018531
CID 174018531
CID 174014396
CID 174014396
CID 174127370
CID 174127370
CID 174074713
CID 174074713
CID 174014599
CID 174014599
CID 174017358
CID 174017358
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014245
4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene
CID 164842092
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
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
11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014459
23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
CID 174124887

Frequently Asked Questions

What is the IUPAC name of CID 174018532?
The IUPAC name of CID 174018532 (CID 174018532) is not available.
What is the SMILES notation for CID 174018532?
The canonical SMILES for CID 174018532 is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc(-c3cccc4c3Nc3ccccc3C4(C)C)c1[B]2.
What is the InChIKey of CID 174018532?
The InChIKey is OUFFABVCLWNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46BN2/c1-42(2,3)30-26-35-41-36(27-30)46-39-32(31-18-15-20-34-40(31)47-37-21-12-11-19-33(37)43(34,4)5)24-29(28-16-9-8-10-17-28)25-38(39)48(41)45(7)23-14-13-22-44(35,45)6/h8-12,15-21,24-27,47H,13-14,22-23H2,1-7H3.
What are the key properties of CID 174018532?
CID 174018532 has a molecular weight of 625.69 g/mol, XLogP of 10.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018532 is sourced from PubChem (CID 174018532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).