4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline

C34H40BFN3+ — CID 163716154

IUPAC4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
SMILESCC1=CC(C)[N+]2(C)B(F)n3c(C)cc(C)c3C(C)(c3ccc(N(C4=CC=CCC4C)c4ccccc4)cc3)C12
InChIInChI=1S/C34H40BFN3/c1-23-13-11-12-16-31(23)37(29-14-9-8-10-15-29)30-19-17-28(18-20-30)34(6)32-24(2)21-26(4)38(32)35(36)39(7)27(5)22-25(3)33(34)39/h8-12,14-23,27,33H,13H2,1-7H3/q+1
InChIKeyDLAILTZQTABZIL-UHFFFAOYSA-N
MW520.53 g/mol
LogP8.01
Rot. Bonds4

About 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline

4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline (PubChem CID 163716154) has the molecular formula C34H40BFN3+ and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline.

Molecular Properties

Compound Name4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
PubChem CID163716154
Molecular FormulaC34H40BFN3+
Molecular Weight520.53 g/mol
Exact Mass520.33
IUPAC Name4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
SMILESCC1=CC(C)[N+]2(C)B(F)n3c(C)cc(C)c3C(C)(c3ccc(N(C4=CC=CCC4C)c4ccccc4)cc3)C12
InChIInChI=1S/C34H40BFN3/c1-23-13-11-12-16-31(23)37(29-14-9-8-10-15-29)30-19-17-28(18-20-30)34(6)32-24(2)21-26(4)38(32)35(36)39(7)27(5)22-25(3)33(34)39/h8-12,14-23,27,33H,13H2,1-7H3/q+1
InChIKeyDLAILTZQTABZIL-UHFFFAOYSA-N
XLogP8.01
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline with MolForge

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Related Compounds

4-N-[4-(N-(6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 155105871
7-methyl-N-(6-methylcyclohexa-1,3-dien-1-yl)-9-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydrocarbazol-2-amine
CID 155484125
10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine
CID 170075410
1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
CID 131994187
13,13-dimethyl-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-(2-methylphenyl)-5-[4-(9-phenylxanthen-9-yl)phenyl]-[1]benzofuro[2,3-a]acridin-2-amine
CID 163458949
10-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-9-N-(6-methylcyclohexa-1,3-dien-1-yl)-9-N-(4-methylphenyl)-10-N-phenyl-3,7-di(propan-2-yl)-4a,10-dihydroanthracene-9,10-diamine
CID 166844764
N-[4-[9-(4-benzylphenyl)carbazol-3-yl]phenyl]-9,9-dimethyl-N-(6-methylcyclohexa-1,3-dien-1-yl)fluoren-2-amine
CID 139297492
4-(2-anilinophenyl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylanthracen-9-amine
CID 166905607
4-[5-methyl-4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-phenyl-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 130242347
1-N-[4-(N-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)anilino)phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 144946913
N-[4-[3,5-bis[4-(3-butoxy-N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-N-(3-butoxyphenyl)-3-methylaniline;N-[4-[3,5-bis[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]phenyl]phenyl]-N-(4-butoxyphenyl)-4-methylaniline;N-[4-[3,5-bis[4-(2-methyl-N-(2-propoxyphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(6-methylcyclohexa-1,3-dien-1-yl)aniline
CID 158125236
4-naphthalen-2-yl-N-phenyl-N-[4-[11-(4-phenylphenyl)-4,4a-dihydrobenzo[b]fluoren-11-yl]phenyl]aniline
CID 144857237

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The IUPAC name of 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline (CID 163716154) is 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline.
What is the SMILES notation for 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The canonical SMILES for 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline is CC1=CC(C)[N+]2(C)B(F)n3c(C)cc(C)c3C(C)(c3ccc(N(C4=CC=CCC4C)c4ccccc4)cc3)C12.
What is the InChIKey of 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The InChIKey is DLAILTZQTABZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BFN3/c1-23-13-11-12-16-31(23)37(29-14-9-8-10-15-29)30-19-17-28(18-20-30)34(6)32-24(2)21-26(4)38(32)35(36)39(7)27(5)22-25(3)33(34)39/h8-12,14-23,27,33H,13H2,1-7H3/q+1.
What are the key properties of 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline has a molecular weight of 520.53 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-1,4,6,8,10,12-hexamethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-4,6,10-trien-8-yl)-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline is sourced from PubChem (CID 163716154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).