CID 153328680

C29H20BN3 — CID 153328680

IUPAC—
SMILES[B]c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C29H20BN3/c30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H
InChIKeyCHIJFTKVKRXMDH-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.22
Rot. Bonds4

About CID 153328680

CID 153328680 (PubChem CID 153328680) has the molecular formula C29H20BN3 and a molecular weight of 421.31 g/mol.

Molecular Properties

Compound NameCID 153328680
PubChem CID153328680
Molecular FormulaC29H20BN3
Molecular Weight421.31 g/mol
Exact Mass421.18
IUPAC Name—
SMILES[B]c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C29H20BN3/c30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H
InChIKeyCHIJFTKVKRXMDH-UHFFFAOYSA-N
XLogP5.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 147091273
6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
CID 139367383
11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158527847
2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile
CID 155792283
11-iodo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 144891245
4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 58202809
(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl) thiohypofluorite
CID 145132591
3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-c]pyridine
CID 68926980
4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine
CID 123761748
CID 102142656
CID 102142656
8-hydroxy-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118518246
8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157479665

Frequently Asked Questions

What is the IUPAC name of CID 153328680?
The IUPAC name of CID 153328680 (CID 153328680) is not available.
What is the SMILES notation for CID 153328680?
The canonical SMILES for CID 153328680 is [B]c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.
What is the InChIKey of CID 153328680?
The InChIKey is CHIJFTKVKRXMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BN3/c30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H.
What are the key properties of CID 153328680?
CID 153328680 has a molecular weight of 421.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153328680 is sourced from PubChem (CID 153328680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).