CID 140790252

C28H19BN3O2 — CID 140790252

IUPAC—
SMILESO[B]Oc1ccc2c(c1)c1ccccc1n2-c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H19BN3O2/c33-29-34-21-15-16-25-23(17-21)22-13-7-8-14-24(22)32(25)26-18-30-28(20-11-5-2-6-12-20)31-27(26)19-9-3-1-4-10-19/h1-18,33H
InChIKeyQEACENBZXTTWFI-UHFFFAOYSA-N
MW440.29 g/mol
LogP5.81
Rot. Bonds5

About CID 140790252

CID 140790252 (PubChem CID 140790252) has the molecular formula C28H19BN3O2 and a molecular weight of 440.29 g/mol.

Molecular Properties

Compound NameCID 140790252
PubChem CID140790252
Molecular FormulaC28H19BN3O2
Molecular Weight440.29 g/mol
Exact Mass440.16
IUPAC Name—
SMILESO[B]Oc1ccc2c(c1)c1ccccc1n2-c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H19BN3O2/c33-29-34-21-15-16-25-23(17-21)22-13-7-8-14-24(22)32(25)26-18-30-28(20-11-5-2-6-12-20)31-27(26)19-9-3-1-4-10-19/h1-18,33H
InChIKeyQEACENBZXTTWFI-UHFFFAOYSA-N
XLogP5.81
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene
CID 134437170
1-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 129221559
CID 167347929
CID 167347929
4-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 118587876
3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414573
5-(2,4-diphenylpyrimidin-5-yl)-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 129221509
16-(2,4-diphenylpyrimidin-5-yl)-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 144609206
CID 162206730
CID 162206730
3-(2,4-diphenylpyrimidin-5-yl)-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609327
CID 167347604
CID 167347604
4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene
CID 163774483
9-[3,5-di(carbazol-9-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]carbazole
CID 152654561

Frequently Asked Questions

What is the IUPAC name of CID 140790252?
The IUPAC name of CID 140790252 (CID 140790252) is not available.
What is the SMILES notation for CID 140790252?
The canonical SMILES for CID 140790252 is O[B]Oc1ccc2c(c1)c1ccccc1n2-c1cnc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of CID 140790252?
The InChIKey is QEACENBZXTTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BN3O2/c33-29-34-21-15-16-25-23(17-21)22-13-7-8-14-24(22)32(25)26-18-30-28(20-11-5-2-6-12-20)31-27(26)19-9-3-1-4-10-19/h1-18,33H.
What are the key properties of CID 140790252?
CID 140790252 has a molecular weight of 440.29 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140790252 is sourced from PubChem (CID 140790252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).