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

C43H32BN — CID 169288268

IUPAC2,2-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
SMILESCC1(C)c2ccccc2B(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5cc1c2c3c54
InChIInChI=1S/C43H32BN/c1-43(2)35-20-12-13-21-37(35)44(31-14-6-3-7-15-31)38-26-23-29-22-25-34-39(27-24-30-28-36(43)42(38)41(29)40(30)34)45(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-28H,1-2H3
InChIKeyRSCAJLTVCAWLJI-UHFFFAOYSA-N
MW573.55 g/mol
LogP9.21
Rot. Bonds4

About 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

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 (PubChem CID 169288268) has the molecular formula C43H32BN and a molecular weight of 573.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID169288268
Molecular FormulaC43H32BN
Molecular Weight573.55 g/mol
Exact Mass573.26
IUPAC Name2,2-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
SMILESCC1(C)c2ccccc2B(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5cc1c2c3c54
InChIInChI=1S/C43H32BN/c1-43(2)35-20-12-13-21-37(35)44(31-14-6-3-7-15-31)38-26-23-29-22-25-34-39(27-24-30-28-36(43)42(38)41(29)40(30)34)45(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-28H,1-2H3
InChIKeyRSCAJLTVCAWLJI-UHFFFAOYSA-N
XLogP9.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 59.21
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 2,2-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 with MolForge

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Related Compounds

17-N,17-N,19-N,19-N,2,2-hexamethyl-9-phenyl-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 169288203
6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol
CID 118547556
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
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
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
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
15,15-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine;15,15-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 159717494
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
CID 90054753
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 58233528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2B(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5cc1c2c3c54.
What is the InChIKey of 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?
The InChIKey is RSCAJLTVCAWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32BN/c1-43(2)35-20-12-13-21-37(35)44(31-14-6-3-7-15-31)38-26-23-29-22-25-34-39(27-24-30-28-36(43)42(38)41(29)40(30)34)45(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 573.55 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).