9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene

C35H32BN — CID 169288112

IUPAC9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
SMILESCC(C)c1cc(C(C)C)c2cc3c4c(ccc5ccc1c2c54)N(C)c1ccccc1B3c1ccccc1
InChIInChI=1S/C35H32BN/c1-21(2)26-19-27(22(3)4)28-20-30-35-32(18-16-23-15-17-25(26)34(28)33(23)35)37(5)31-14-10-9-13-29(31)36(30)24-11-7-6-8-12-24/h6-22H,1-5H3
InChIKeyTUHAVPFGVSOOSP-UHFFFAOYSA-N
MW477.46 g/mol
LogP7.43
Rot. Bonds3

About 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene

9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene (PubChem CID 169288112) has the molecular formula C35H32BN and a molecular weight of 477.46 g/mol. Its IUPAC name is 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene.

Molecular Properties

Compound Name9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
PubChem CID169288112
Molecular FormulaC35H32BN
Molecular Weight477.46 g/mol
Exact Mass477.26
IUPAC Name9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
SMILESCC(C)c1cc(C(C)C)c2cc3c4c(ccc5ccc1c2c54)N(C)c1ccccc1B3c1ccccc1
InChIInChI=1S/C35H32BN/c1-21(2)26-19-27(22(3)4)28-20-30-35-32(18-16-23-15-17-25(26)34(28)33(23)35)37(5)31-14-10-9-13-29(31)36(30)24-11-7-6-8-12-24/h6-22H,1-5H3
InChIKeyTUHAVPFGVSOOSP-UHFFFAOYSA-N
XLogP7.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene with MolForge

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Related Compounds

17-N,17-N,19-N,19-N,2-pentamethyl-9-phenyl-2-aza-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene-17,19-diamine
CID 169288030
9-phenyl-16,18-di(propan-2-yl)-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1,3,5,7,10,12(22),13,15(23),16,18,20-undecaene
CID 162733926
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
2-methyl-9-phenyl-17-(2,4,6-trimethylphenyl)-2-aza-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 169288286
3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288350
10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
CID 169288167
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
CID 169288291
2-(2,6-diphenylphenyl)-11,18-di(propan-2-yl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 169288220
1-propan-2-ylcoronene
CID 140649327
5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
CID 123588268
14,32-dibromo-19,37-di(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(39),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525665
12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170683811

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The IUPAC name of 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene (CID 169288112) is 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene.
What is the SMILES notation for 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The canonical SMILES for 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene is CC(C)c1cc(C(C)C)c2cc3c4c(ccc5ccc1c2c54)N(C)c1ccccc1B3c1ccccc1.
What is the InChIKey of 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The InChIKey is TUHAVPFGVSOOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN/c1-21(2)26-19-27(22(3)4)28-20-30-35-32(18-16-23-15-17-25(26)34(28)33(23)35)37(5)31-14-10-9-13-29(31)36(30)24-11-7-6-8-12-24/h6-22H,1-5H3.
What are the key properties of 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene has a molecular weight of 477.46 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene is sourced from PubChem (CID 169288112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).