CID 174018263

C38H26BN2O — CID 174018263

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)-n1c3c(c4cccc(c41)[B]2)-c1ccccc1C3(C)C
InChIInChI=1S/C38H26BN2O/c1-20-18-26(21-12-8-14-25-33(21)40-34-23-11-5-7-17-30(23)42-36(25)34)32-29(19-20)41-35-24(13-9-16-28(35)39-32)31-22-10-4-6-15-27(22)38(2,3)37(31)41/h4-19,40H,1-3H3
InChIKeyLQBZVROJMPMMKU-UHFFFAOYSA-N
MW537.45 g/mol
LogP8.26
Rot. Bonds1

About CID 174018263

CID 174018263 (PubChem CID 174018263) has the molecular formula C38H26BN2O and a molecular weight of 537.45 g/mol.

Molecular Properties

Compound NameCID 174018263
PubChem CID174018263
Molecular FormulaC38H26BN2O
Molecular Weight537.45 g/mol
Exact Mass537.21
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)-n1c3c(c4cccc(c41)[B]2)-c1ccccc1C3(C)C
InChIInChI=1S/C38H26BN2O/c1-20-18-26(21-12-8-14-25-33(21)40-34-23-11-5-7-17-30(23)42-36(25)34)32-29(19-20)41-35-24(13-9-16-28(35)39-32)31-22-10-4-6-15-27(22)38(2,3)37(31)41/h4-19,40H,1-3H3
InChIKeyLQBZVROJMPMMKU-UHFFFAOYSA-N
XLogP8.26
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174018263 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174017618
CID 174017618
CID 174017766
CID 174017766
CID 174016373
CID 174016373
CID 174014848
CID 174014848
4,4,19,24,24-pentamethyl-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174014898
CID 174016369
CID 174016369
CID 174017549
CID 174017549
6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 163652749
6-tert-butyl-9-dibenzofuran-1-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 163699900
4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene
CID 174129454
4,4-dimethyl-19-phenyl-30-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174125802
CID 174017719
CID 174017719

Frequently Asked Questions

What is the IUPAC name of CID 174018263?
The IUPAC name of CID 174018263 (CID 174018263) is not available.
What is the SMILES notation for CID 174018263?
The canonical SMILES for CID 174018263 is Cc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)-n1c3c(c4cccc(c41)[B]2)-c1ccccc1C3(C)C.
What is the InChIKey of CID 174018263?
The InChIKey is LQBZVROJMPMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN2O/c1-20-18-26(21-12-8-14-25-33(21)40-34-23-11-5-7-17-30(23)42-36(25)34)32-29(19-20)41-35-24(13-9-16-28(35)39-32)31-22-10-4-6-15-27(22)38(2,3)37(31)41/h4-19,40H,1-3H3.
What are the key properties of CID 174018263?
CID 174018263 has a molecular weight of 537.45 g/mol, XLogP of 8.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018263 is sourced from PubChem (CID 174018263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).