CID 174127370

C50H46BN2 — CID 174127370

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3ccccc3c(-c3cc4ccccc4cc3Nc3ccc(-c4ccccc4)cc3)c1[B]2
InChIInChI=1S/C50H46BN2/c1-48(2,3)37-30-41-47-42(31-37)51-46-44(53(47)50(5)26-14-13-25-49(41,50)4)29-36-19-11-12-20-39(36)45(46)40-27-34-17-9-10-18-35(34)28-43(40)52-38-23-21-33(22-24-38)32-15-7-6-8-16-32/h6-12,15-24,27-31,52H,13-14,25-26H2,1-5H3
InChIKeyCUKDAVFJYBGSHB-UHFFFAOYSA-N
MW685.74 g/mol
LogP12.08
Rot. Bonds4

About CID 174127370

CID 174127370 (PubChem CID 174127370) has the molecular formula C50H46BN2 and a molecular weight of 685.74 g/mol.

Molecular Properties

Compound NameCID 174127370
PubChem CID174127370
Molecular FormulaC50H46BN2
Molecular Weight685.74 g/mol
Exact Mass685.38
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3ccccc3c(-c3cc4ccccc4cc3Nc3ccc(-c4ccccc4)cc3)c1[B]2
InChIInChI=1S/C50H46BN2/c1-48(2,3)37-30-41-47-42(31-37)51-46-44(53(47)50(5)26-14-13-25-49(41,50)4)29-36-19-11-12-20-39(36)45(46)40-27-34-17-9-10-18-35(34)28-43(40)52-38-23-21-33(22-24-38)32-15-7-6-8-16-32/h6-12,15-24,27-31,52H,13-14,25-26H2,1-5H3
InChIKeyCUKDAVFJYBGSHB-UHFFFAOYSA-N
XLogP12.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 512.08
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 174014396
CID 174014396
CID 174018532
CID 174018532
CID 174017872
CID 174017872
CID 174017372
CID 174017372
CID 174018531
CID 174018531
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
CID 174127386
CID 174127386
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 174017886
CID 174017886
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
3-[3-(3,6-ditert-butylcarbazol-9-yl)-5-phenylphenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167133373
16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-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 164842290

Frequently Asked Questions

What is the IUPAC name of CID 174127370?
The IUPAC name of CID 174127370 (CID 174127370) is not available.
What is the SMILES notation for CID 174127370?
The canonical SMILES for CID 174127370 is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3ccccc3c(-c3cc4ccccc4cc3Nc3ccc(-c4ccccc4)cc3)c1[B]2.
What is the InChIKey of CID 174127370?
The InChIKey is CUKDAVFJYBGSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46BN2/c1-48(2,3)37-30-41-47-42(31-37)51-46-44(53(47)50(5)26-14-13-25-49(41,50)4)29-36-19-11-12-20-39(36)45(46)40-27-34-17-9-10-18-35(34)28-43(40)52-38-23-21-33(22-24-38)32-15-7-6-8-16-32/h6-12,15-24,27-31,52H,13-14,25-26H2,1-5H3.
What are the key properties of CID 174127370?
CID 174127370 has a molecular weight of 685.74 g/mol, XLogP of 12.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127370 is sourced from PubChem (CID 174127370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).