4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium

C33H35BN3O2+ — CID 163580783

IUPAC4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium
SMILESCC1(C)OB(c2ccc(C3N=C(c4ccccc4)N=C(C4=CC=C(c5ccccc5)CC4)[NH2+]3)cc2)OC1(C)C
InChIInChI=1S/C33H34BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-27(20-22-28)31-36-29(25-13-9-6-10-14-25)35-30(37-31)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-15,17,19-22,31H,16,18H2,1-4H3,(H,35,36,37)/p+1
InChIKeyGHJAVNHJQXKXIN-UHFFFAOYSA-O
MW516.47 g/mol
LogP5.21
Rot. Bonds5

About 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium

4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium (PubChem CID 163580783) has the molecular formula C33H35BN3O2+ and a molecular weight of 516.47 g/mol. Its IUPAC name is 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium
PubChem CID163580783
Molecular FormulaC33H35BN3O2+
Molecular Weight516.47 g/mol
Exact Mass516.28
IUPAC Name4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium
SMILESCC1(C)OB(c2ccc(C3N=C(c4ccccc4)N=C(C4=CC=C(c5ccccc5)CC4)[NH2+]3)cc2)OC1(C)C
InChIInChI=1S/C33H34BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-27(20-22-28)31-36-29(25-13-9-6-10-14-25)35-30(37-31)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-15,17,19-22,31H,16,18H2,1-4H3,(H,35,36,37)/p+1
InChIKeyGHJAVNHJQXKXIN-UHFFFAOYSA-O
XLogP5.21
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium?
The IUPAC name of 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium (CID 163580783) is 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium.
What is the SMILES notation for 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium?
The canonical SMILES for 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium is CC1(C)OB(c2ccc(C3N=C(c4ccccc4)N=C(C4=CC=C(c5ccccc5)CC4)[NH2+]3)cc2)OC1(C)C.
What is the InChIKey of 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium?
The InChIKey is GHJAVNHJQXKXIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-27(20-22-28)31-36-29(25-13-9-6-10-14-25)35-30(37-31)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-15,17,19-22,31H,16,18H2,1-4H3,(H,35,36,37)/p+1.
What are the key properties of 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium?
4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium has a molecular weight of 516.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium is sourced from PubChem (CID 163580783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).