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

C30H20BN — CID 169288285

IUPACN-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
SMILESC/N=C1\c2ccccc2B(c2ccccc2)c2cc3ccc4cccc5ccc(c21)c3c45
InChIInChI=1S/C30H20BN/c1-32-30-23-12-5-6-13-25(23)31(22-10-3-2-4-11-22)26-18-21-15-14-19-8-7-9-20-16-17-24(29(26)30)28(21)27(19)20/h2-18H,1H3/b32-30+
InChIKeyQJXZWUPYLHDUFC-NHQGMKOOSA-N
MW405.31 g/mol
LogP4.88
Rot. Bonds1

About 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

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 (PubChem CID 169288285) has the molecular formula C30H20BN and a molecular weight of 405.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID169288285
Molecular FormulaC30H20BN
Molecular Weight405.31 g/mol
Exact Mass405.17
IUPAC NameN-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
SMILESC/N=C1\c2ccccc2B(c2ccccc2)c2cc3ccc4cccc5ccc(c21)c3c45
InChIInChI=1S/C30H20BN/c1-32-30-23-12-5-6-13-25(23)31(22-10-3-2-4-11-22)26-18-21-15-14-19-8-7-9-20-16-17-24(29(26)30)28(21)27(19)20/h2-18H,1H3/b32-30+
InChIKeyQJXZWUPYLHDUFC-NHQGMKOOSA-N
XLogP4.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
5-phenylbenzo[b][1]benzoborole
CID 11424968
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
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
3-phenyl-10λ6-thia-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 10,10-dioxide
CID 169288225
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
CID 170683879
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
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
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
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
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
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C1\c2ccccc2B(c2ccccc2)c2cc3ccc4cccc5ccc(c21)c3c45.
What is the InChIKey of 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?
The InChIKey is QJXZWUPYLHDUFC-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H20BN/c1-32-30-23-12-5-6-13-25(23)31(22-10-3-2-4-11-22)26-18-21-15-14-19-8-7-9-20-16-17-24(29(26)30)28(21)27(19)20/h2-18H,1H3/b32-30+.
What are the key properties of 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?
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 has a molecular weight of 405.31 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).