CID 174087188

C48H17B16N3 — CID 174087188

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)c([B])c([B])c1n2-c1cccc(N2B(c3ccccc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H17B16N3/c49-29-25-26-30(50)34(54)38(58)41(61)47(26)66(46(25)40(60)37(57)33(29)53)48-32(52)28-27-31(51)35(55)36(56)39(59)44(27)65(45(28)42(62)43(48)63)19-11-8-12-20(17-19)67-24-16-7-5-14-22(24)21-13-4-6-15-23(21)64(67)18-9-2-1-3-10-18/h1-17H
InChIKeyUXEZCQFBGOLOON-UHFFFAOYSA-N
MW808.68 g/mol
LogP-7.29
Rot. Bonds4

About CID 174087188

CID 174087188 (PubChem CID 174087188) has the molecular formula C48H17B16N3 and a molecular weight of 808.68 g/mol.

Molecular Properties

Compound NameCID 174087188
PubChem CID174087188
Molecular FormulaC48H17B16N3
Molecular Weight808.68 g/mol
Exact Mass811.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)c([B])c([B])c1n2-c1cccc(N2B(c3ccccc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H17B16N3/c49-29-25-26-30(50)34(54)38(58)41(61)47(26)66(46(25)40(60)37(57)33(29)53)48-32(52)28-27-31(51)35(55)36(56)39(59)44(27)65(45(28)42(62)43(48)63)19-11-8-12-20(17-19)67-24-16-7-5-14-22(24)21-13-4-6-15-23(21)64(67)18-9-2-1-3-10-18/h1-17H
InChIKeyUXEZCQFBGOLOON-UHFFFAOYSA-N
XLogP-7.29
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.68
LogP ≤ 5-7.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
CID 174148569
CID 174148569
5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848142
9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105
5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848157
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848164
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833

Frequently Asked Questions

What is the IUPAC name of CID 174087188?
The IUPAC name of CID 174087188 (CID 174087188) is not available.
What is the SMILES notation for CID 174087188?
The canonical SMILES for CID 174087188 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)c([B])c([B])c1n2-c1cccc(N2B(c3ccccc3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of CID 174087188?
The InChIKey is UXEZCQFBGOLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H17B16N3/c49-29-25-26-30(50)34(54)38(58)41(61)47(26)66(46(25)40(60)37(57)33(29)53)48-32(52)28-27-31(51)35(55)36(56)39(59)44(27)65(45(28)42(62)43(48)63)19-11-8-12-20(17-19)67-24-16-7-5-14-22(24)21-13-4-6-15-23(21)64(67)18-9-2-1-3-10-18/h1-17H.
What are the key properties of CID 174087188?
CID 174087188 has a molecular weight of 808.68 g/mol, XLogP of -7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087188 is sourced from PubChem (CID 174087188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).