CID 174018531

C50H48BN2 — CID 174018531

IUPAC—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C50H48BN2/c1-32-28-37(44-43(29-32)53-46-40(48(5)26-15-16-27-49(48,53)6)30-35(47(2,3)4)31-41(46)51-44)36-22-17-24-39-45(36)52-42-25-14-13-23-38(42)50(39,33-18-9-7-10-19-33)34-20-11-8-12-21-34/h7-14,17-25,28-31,52H,15-16,26-27H2,1-6H3
InChIKeyKGRIVJJGTVFDFW-UHFFFAOYSA-N
MW687.76 g/mol
LogP11.11
Rot. Bonds3

About CID 174018531

CID 174018531 (PubChem CID 174018531) has the molecular formula C50H48BN2 and a molecular weight of 687.76 g/mol.

Molecular Properties

Compound NameCID 174018531
PubChem CID174018531
Molecular FormulaC50H48BN2
Molecular Weight687.76 g/mol
Exact Mass687.39
IUPAC Name—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C50H48BN2/c1-32-28-37(44-43(29-32)53-46-40(48(5)26-15-16-27-49(48,53)6)30-35(47(2,3)4)31-41(46)51-44)36-22-17-24-39-45(36)52-42-25-14-13-23-38(42)50(39,33-18-9-7-10-19-33)34-20-11-8-12-21-34/h7-14,17-25,28-31,52H,15-16,26-27H2,1-6H3
InChIKeyKGRIVJJGTVFDFW-UHFFFAOYSA-N
XLogP11.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 511.11
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 174018532
CID 174018532
CID 174074713
CID 174074713
CID 174014396
CID 174014396
CID 174014599
CID 174014599
CID 174127370
CID 174127370
16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174123393
4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
CID 164842449
4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-29-thia-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 164841760
4-tert-butyl-19-(4-tert-butylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
CID 164842160
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
27-tert-butyl-15,19,24-trimethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,25(31),26,28-undecaene
CID 174014681
4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene
CID 164841776

Frequently Asked Questions

What is the IUPAC name of CID 174018531?
The IUPAC name of CID 174018531 (CID 174018531) is not available.
What is the SMILES notation for CID 174018531?
The canonical SMILES for CID 174018531 is Cc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cc(C(C)(C)C)cc3C3(C)CCCCC13C)[B]2.
What is the InChIKey of CID 174018531?
The InChIKey is KGRIVJJGTVFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48BN2/c1-32-28-37(44-43(29-32)53-46-40(48(5)26-15-16-27-49(48,53)6)30-35(47(2,3)4)31-41(46)51-44)36-22-17-24-39-45(36)52-42-25-14-13-23-38(42)50(39,33-18-9-7-10-19-33)34-20-11-8-12-21-34/h7-14,17-25,28-31,52H,15-16,26-27H2,1-6H3.
What are the key properties of CID 174018531?
CID 174018531 has a molecular weight of 687.76 g/mol, XLogP of 11.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018531 is sourced from PubChem (CID 174018531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).