18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C36H30BN — CID 156665699

IUPAC18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC1(C)B2c3ccccc3-c3ccccc3N2c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C36H30BN/c1-35(2)29-14-8-5-11-25(29)26-19-17-23(21-30(26)35)24-18-20-34-31(22-24)36(3,4)37-32-15-9-6-12-27(32)28-13-7-10-16-33(28)38(34)37/h5-22H,1-4H3
InChIKeyHCNLTZWFHRYOCQ-UHFFFAOYSA-N
MW487.46 g/mol
LogP8.51
Rot. Bonds1

About 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 156665699) has the molecular formula C36H30BN and a molecular weight of 487.46 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
PubChem CID156665699
Molecular FormulaC36H30BN
Molecular Weight487.46 g/mol
Exact Mass487.25
IUPAC Name18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC1(C)B2c3ccccc3-c3ccccc3N2c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C36H30BN/c1-35(2)29-14-8-5-11-25(29)26-19-17-23(21-30(26)35)24-18-20-34-31(22-24)36(3,4)37-32-15-9-6-12-27(32)28-13-7-10-16-33(28)38(34)37/h5-22H,1-4H3
InChIKeyHCNLTZWFHRYOCQ-UHFFFAOYSA-N
XLogP8.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
11-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 155605492
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
CID 143619792
CID 143619792
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenylindeno[2,1-a]indene
CID 123805916
10-[2-[7-[2-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylacridine
CID 130438692

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 156665699) is 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is CC1(C)B2c3ccccc3-c3ccccc3N2c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The InChIKey is HCNLTZWFHRYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BN/c1-35(2)29-14-8-5-11-25(29)26-19-17-23(21-30(26)35)24-18-20-34-31(22-24)36(3,4)37-32-15-9-6-12-27(32)28-13-7-10-16-33(28)38(34)37/h5-22H,1-4H3.
What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 487.46 g/mol, XLogP of 8.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9,9-dimethylfluoren-2-yl)-21,21-dimethyl-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 156665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).