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

C38H30BN — CID 169288286

IUPAC2-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
SMILESCc1cc(C)c(-c2ccc3cc4c5c(ccc6ccc2c3c65)B(c2ccccc2)c2ccccc2N4C)c(C)c1
InChIInChI=1S/C38H30BN/c1-23-20-24(2)35(25(3)21-23)29-18-15-27-22-34-38-32(19-16-26-14-17-30(29)36(27)37(26)38)39(28-10-6-5-7-11-28)31-12-8-9-13-33(31)40(34)4/h5-22H,1-4H3
InChIKeyFAIWGBHTXAXWJX-UHFFFAOYSA-N
MW511.48 g/mol
LogP7.77
Rot. Bonds2

About 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

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 (PubChem CID 169288286) has the molecular formula C38H30BN and a molecular weight of 511.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169288286
Molecular FormulaC38H30BN
Molecular Weight511.48 g/mol
Exact Mass511.25
IUPAC Name2-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
SMILESCc1cc(C)c(-c2ccc3cc4c5c(ccc6ccc2c3c65)B(c2ccccc2)c2ccccc2N4C)c(C)c1
InChIInChI=1S/C38H30BN/c1-23-20-24(2)35(25(3)21-23)29-18-15-27-22-34-38-32(19-16-26-14-17-30(29)36(27)37(26)38)39(28-10-6-5-7-11-28)31-12-8-9-13-33(31)40(34)4/h5-22H,1-4H3
InChIKeyFAIWGBHTXAXWJX-UHFFFAOYSA-N
XLogP7.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 57.77
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 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 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
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
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
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
12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-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(24),17,19,21-undecaene
CID 169288238
2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
CID 58454357
2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 162733898
2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288383
N-methyl-10-phenyl-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-undecaen-3-imine
CID 169288285
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-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
2,2-dimethyl-N,N,9-triphenyl-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-undecaen-17-amine
CID 169288268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(-c2ccc3cc4c5c(ccc6ccc2c3c65)B(c2ccccc2)c2ccccc2N4C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is FAIWGBHTXAXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN/c1-23-20-24(2)35(25(3)21-23)29-18-15-27-22-34-38-32(19-16-26-14-17-30(29)36(27)37(26)38)39(28-10-6-5-7-11-28)31-12-8-9-13-33(31)40(34)4/h5-22H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 511.48 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).