16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile

C52H41BN2 — CID 163644461

IUPAC16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile
SMILESCc1cccc(C)c1N1c2cc3c(cc2B2C4=CC=CC5C4=C(C=CC5C)c4cc(C#N)cc1c42)C(c1ccccc1)=C1C=CCCC1C3c1ccccc1
InChIInChI=1S/C52H41BN2/c1-31-24-25-40-43-26-34(30-54)27-47-51(43)53(44-23-13-22-37(31)50(40)44)45-28-41-42(29-46(45)55(47)52-32(2)14-12-15-33(52)3)49(36-18-8-5-9-19-36)39-21-11-10-20-38(39)48(41)35-16-6-4-7-17-35/h4-10,12-20,22-29,31,37,39,49H,11,21H2,1-3H3
InChIKeyIHAWSYZNRQYWEU-UHFFFAOYSA-N
MW704.73 g/mol
LogP11.11
Rot. Bonds3

About 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile

16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile (PubChem CID 163644461) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile.

Molecular Properties

Compound Name16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile
PubChem CID163644461
Molecular FormulaC52H41BN2
Molecular Weight704.73 g/mol
Exact Mass704.34
IUPAC Name16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile
SMILESCc1cccc(C)c1N1c2cc3c(cc2B2C4=CC=CC5C4=C(C=CC5C)c4cc(C#N)cc1c42)C(c1ccccc1)=C1C=CCCC1C3c1ccccc1
InChIInChI=1S/C52H41BN2/c1-31-24-25-40-43-26-34(30-54)27-47-51(43)53(44-23-13-22-37(31)50(40)44)45-28-41-42(29-46(45)55(47)52-32(2)14-12-15-33(52)3)49(36-18-8-5-9-19-36)39-21-11-10-20-38(39)48(41)35-16-6-4-7-17-35/h4-10,12-20,22-29,31,37,39,49H,11,21H2,1-3H3
InChIKeyIHAWSYZNRQYWEU-UHFFFAOYSA-N
XLogP11.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile with MolForge

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Related Compounds

5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile
CID 163500341
12-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-25-naphthalen-2-yl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4,6,8,10,12,14,17,19,21(31),22,24,26,28,30(32)-pentadecaene-19-carbonitrile
CID 163566513
3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile
CID 166794550
5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
CID 174168679
4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-3,5-diphenylbenzonitrile
CID 177263542
3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile
CID 122550354
8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene
CID 129305650
2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 163523181
5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
CID 153276256
20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525410
1-(2,6-dimethylphenyl)-2,2,5-trimethyl-4-phenylpyrrolidine
CID 158907970
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433488

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile?
The IUPAC name of 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile (CID 163644461) is 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile.
What is the SMILES notation for 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile?
The canonical SMILES for 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile is Cc1cccc(C)c1N1c2cc3c(cc2B2C4=CC=CC5C4=C(C=CC5C)c4cc(C#N)cc1c42)C(c1ccccc1)=C1C=CCCC1C3c1ccccc1.
What is the InChIKey of 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile?
The InChIKey is IHAWSYZNRQYWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2/c1-31-24-25-40-43-26-34(30-54)27-47-51(43)53(44-23-13-22-37(31)50(40)44)45-28-41-42(29-46(45)55(47)52-32(2)14-12-15-33(52)3)49(36-18-8-5-9-19-36)39-21-11-10-20-38(39)48(41)35-16-6-4-7-17-35/h4-10,12-20,22-29,31,37,39,49H,11,21H2,1-3H3.
What are the key properties of 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile?
16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile has a molecular weight of 704.73 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,6-dimethylphenyl)-25-methyl-5,12-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,14,17,19,21(31),22(32),23,27,29-dodecaene-19-carbonitrile is sourced from PubChem (CID 163644461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).