8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C46H39B — CID 159173190

IUPAC8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1cc(-c4cccc5c4Cc4c(-c6ccccc6)cccc4-5)cc(c12)C3(C)C
InChIInChI=1S/C46H39B/c1-44(2)35-20-12-22-37-41(35)47-42-36(44)21-13-23-38(42)46(5,6)40-25-28(24-39(43(40)47)45(37,3)4)30-17-11-19-32-31-18-10-16-29(33(31)26-34(30)32)27-14-8-7-9-15-27/h7-25H,26H2,1-6H3
InChIKeyXKGLKGNYTVWBOM-UHFFFAOYSA-N
MW602.63 g/mol
LogP9.03
Rot. Bonds2

About 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159173190) has the molecular formula C46H39B and a molecular weight of 602.63 g/mol. Its IUPAC name is 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID159173190
Molecular FormulaC46H39B
Molecular Weight602.63 g/mol
Exact Mass602.31
IUPAC Name8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1cc(-c4cccc5c4Cc4c(-c6ccccc6)cccc4-5)cc(c12)C3(C)C
InChIInChI=1S/C46H39B/c1-44(2)35-20-12-22-37-41(35)47-42-36(44)21-13-23-38(42)46(5,6)40-25-28(24-39(43(40)47)45(37,3)4)30-17-11-19-32-31-18-10-16-29(33(31)26-34(30)32)27-14-8-7-9-15-27/h7-25H,26H2,1-6H3
InChIKeyXKGLKGNYTVWBOM-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

2-[4-[8-(9,9-dimethylfluoren-2-yl)-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 159284999
2-[4-[8-(9,9-dimethylfluoren-3-yl)-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121241556
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-phenyl-5-(8-phenyl-9H-fluoren-1-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-5-(8-phenyl-9H-fluoren-1-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-phenyl-5-(8-phenyl-9H-fluoren-1-yl)phenyl]-1,3,5-triazine
CID 158720930
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[8-(3-phenylphenyl)-9H-fluoren-1-yl]phenyl]-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
CID 157184888
9,9-dimethyl-2-(8-methyl-9H-fluoren-1-yl)fluorene
CID 157156371
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(8-phenyl-9H-fluoren-1-yl)-1,3,5-triazine
CID 118685409
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(8-phenyl-9H-fluoren-3-yl)-1,3,5-triazine
CID 118685410
8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 142356831
2-(9,9-dimethylfluoren-2-yl)-4-[3-(9H-fluoren-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 118685337
2-[3-(9,9-dimethylfluoren-2-yl)-5-(9H-fluoren-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 161494558
5,5,19,20,34,34-hexamethyl-8-phenyl-31-(8-phenyl-9H-fluoren-1-yl)nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,19,21,23(35),24(33),25,27,29,31-heptadecaene
CID 140736036
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-[4-(9H-fluoren-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154951427

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 159173190) is 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1cc(-c4cccc5c4Cc4c(-c6ccccc6)cccc4-5)cc(c12)C3(C)C.
What is the InChIKey of 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is XKGLKGNYTVWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39B/c1-44(2)35-20-12-22-37-41(35)47-42-36(44)21-13-23-38(42)46(5,6)40-25-28(24-39(43(40)47)45(37,3)4)30-17-11-19-32-31-18-10-16-29(33(31)26-34(30)32)27-14-8-7-9-15-27/h7-25H,26H2,1-6H3.
What are the key properties of 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 602.63 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,14,14,22,22-hexamethyl-5-(8-phenyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159173190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).