[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid

C34H22BN3O2S — CID 169274888

IUPAC[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C34H22BN3O2S/c39-35(40)24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)38(28)34-36-27-20-30(22-10-3-1-4-11-22)41-33(27)32(37-34)23-12-5-2-6-13-23/h1-20,39-40H
InChIKeyNTYPKONYTFOMSD-UHFFFAOYSA-N
MW547.45 g/mol
LogP6.96
Rot. Bonds4

About [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid

[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid (PubChem CID 169274888) has the molecular formula C34H22BN3O2S and a molecular weight of 547.45 g/mol. Its IUPAC name is [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid.

Molecular Properties

Compound Name[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid
PubChem CID169274888
Molecular FormulaC34H22BN3O2S
Molecular Weight547.45 g/mol
Exact Mass547.15
IUPAC Name[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C34H22BN3O2S/c39-35(40)24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)38(28)34-36-27-20-30(22-10-3-1-4-11-22)41-33(27)32(37-34)23-12-5-2-6-13-23/h1-20,39-40H
InChIKeyNTYPKONYTFOMSD-UHFFFAOYSA-N
XLogP6.96
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
CID 145381034
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
2,9-diphenyl-7-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]thieno[2,3-f]quinazoline
CID 131998698
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid
CID 145381468
13-(10-naphthalen-1-ylbenzo[c]carbazol-7-yl)-15-phenyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371687
2-[2-[7-(1,2-dihydrodibenzofuran-2-yl)benzo[g]carbazol-9-yl]benzo[b]carbazol-5-yl]-4,6-diphenylthieno[3,2-d]pyrimidine
CID 145381089
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
10-naphthalen-1-yl-20-(4-phenylquinazolin-2-yl)-15-thia-10,20-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 118242883
7-(4-phenylphenyl)-10-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]benzo[c]carbazole;7-(4-phenylphenyl)-10-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 165103211
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535672

Frequently Asked Questions

What is the IUPAC name of [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid?
The IUPAC name of [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid (CID 169274888) is [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid.
What is the SMILES notation for [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid?
The canonical SMILES for [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid is OB(O)c1ccc2c(c1)c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2sc(-c3ccccc3)cc2n1.
What is the InChIKey of [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid?
The InChIKey is NTYPKONYTFOMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BN3O2S/c39-35(40)24-16-18-28-26(19-24)31-25-14-8-7-9-21(25)15-17-29(31)38(28)34-36-27-20-30(22-10-3-1-4-11-22)41-33(27)32(37-34)23-12-5-2-6-13-23/h1-20,39-40H.
What are the key properties of [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid?
[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid has a molecular weight of 547.45 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid is sourced from PubChem (CID 169274888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).