[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid

C41H30BN3O2 — CID 67701227

IUPAC[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C41H30BN3O2/c1-41(2)34-14-8-6-12-29(34)31-24-38-33(23-35(31)41)32-22-28(42(46)47)20-21-37(32)45(38)40-43-36-15-9-7-13-30(36)39(44-40)27-18-16-26(17-19-27)25-10-4-3-5-11-25/h3-24,46-47H,1-2H3
InChIKeyZWVNLIDRMBZKLA-UHFFFAOYSA-N
MW607.52 g/mol
LogP8.05
Rot. Bonds4

About [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid

[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid (PubChem CID 67701227) has the molecular formula C41H30BN3O2 and a molecular weight of 607.52 g/mol. Its IUPAC name is [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid.

Molecular Properties

Compound Name[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
PubChem CID67701227
Molecular FormulaC41H30BN3O2
Molecular Weight607.52 g/mol
Exact Mass607.24
IUPAC Name[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C41H30BN3O2/c1-41(2)34-14-8-6-12-29(34)31-24-38-33(23-35(31)41)32-22-28(42(46)47)20-21-37(32)45(38)40-43-36-15-9-7-13-30(36)39(44-40)27-18-16-26(17-19-27)25-10-4-3-5-11-25/h3-24,46-47H,1-2H3
InChIKeyZWVNLIDRMBZKLA-UHFFFAOYSA-N
XLogP8.05
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
9,9-dimethyl-N-phenyl-N-[4-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 164807901
[9-phenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-3-yl]boronic acid
CID 145381468
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
3-[[9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazol-2-yl]-methylboranyl]oxy-2,3-dimethylbutan-2-ol
CID 163981178
CID 134551656
CID 134551656
11-(9,9-dimethylfluoren-2-yl)-5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 118637348
3,6-bis(9-phenylcarbazol-3-yl)-9-[4-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-6-yl]carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]carbazole
CID 158717562

Frequently Asked Questions

What is the IUPAC name of [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid?
The IUPAC name of [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid (CID 67701227) is [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid.
What is the SMILES notation for [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid?
The canonical SMILES for [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid is CC1(C)c2ccccc2-c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid?
The InChIKey is ZWVNLIDRMBZKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BN3O2/c1-41(2)34-14-8-6-12-29(34)31-24-38-33(23-35(31)41)32-22-28(42(46)47)20-21-37(32)45(38)40-43-36-15-9-7-13-30(36)39(44-40)27-18-16-26(17-19-27)25-10-4-3-5-11-25/h3-24,46-47H,1-2H3.
What are the key properties of [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid?
[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid has a molecular weight of 607.52 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid is sourced from PubChem (CID 67701227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).