10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine

C40H33BN2 — CID 168759584

IUPAC10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine
SMILESCN1c2ccccc2B(N2c3cc(-c4ccccc4)ccc3C(C)(C)c3ccc(-c4ccccc4)cc32)c2ccccc21
InChIInChI=1S/C40H33BN2/c1-40(2)32-24-22-30(28-14-6-4-7-15-28)26-38(32)43(39-27-31(23-25-33(39)40)29-16-8-5-9-17-29)41-34-18-10-12-20-36(34)42(3)37-21-13-11-19-35(37)41/h4-27H,1-3H3
InChIKeyHIFAIAWZWPXVHU-UHFFFAOYSA-N
MW552.53 g/mol
LogP8.69
Rot. Bonds3

About 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine

10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine (PubChem CID 168759584) has the molecular formula C40H33BN2 and a molecular weight of 552.53 g/mol. Its IUPAC name is 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine
PubChem CID168759584
Molecular FormulaC40H33BN2
Molecular Weight552.53 g/mol
Exact Mass552.27
IUPAC Name10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine
SMILESCN1c2ccccc2B(N2c3cc(-c4ccccc4)ccc3C(C)(C)c3ccc(-c4ccccc4)cc32)c2ccccc21
InChIInChI=1S/C40H33BN2/c1-40(2)32-24-22-30(28-14-6-4-7-15-28)26-38(32)43(39-27-31(23-25-33(39)40)29-16-8-5-9-17-29)41-34-18-10-12-20-36(34)42(3)37-21-13-11-19-35(37)41/h4-27H,1-3H3
InChIKeyHIFAIAWZWPXVHU-UHFFFAOYSA-N
XLogP8.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-iodo-9,9-dimethyl-3-phenylacridine
CID 146540526
5,10-dimethyl-2-phenylphenazine
CID 22055373
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
9,9,10-trimethylacridine
CID 610451
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90069681
10-benzo[b][1,4]benzoxaborinin-10-yl-9,9-dimethylacridine
CID 168759465
16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
CID 174018068
10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
CID 168759701
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-5,10-dimethylphenazine
CID 59194678
5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
CID 90069713
18-[3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)-5-phenylphenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951184

Frequently Asked Questions

What is the IUPAC name of 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine (CID 168759584) is 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine is CN1c2ccccc2B(N2c3cc(-c4ccccc4)ccc3C(C)(C)c3ccc(-c4ccccc4)cc32)c2ccccc21.
What is the InChIKey of 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine?
The InChIKey is HIFAIAWZWPXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2/c1-40(2)32-24-22-30(28-14-6-4-7-15-28)26-38(32)43(39-27-31(23-25-33(39)40)29-16-8-5-9-17-29)41-34-18-10-12-20-36(34)42(3)37-21-13-11-19-35(37)41/h4-27H,1-3H3.
What are the key properties of 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine?
10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine has a molecular weight of 552.53 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 168759584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).