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

C42H34BN — CID 155605492

IUPAC11-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5c(c3)C(C)(C)c3ccccc3N5c3ccccc3B4c3ccccc3)cc21
InChIInChI=1S/C42H34BN/c1-41(2)32-17-9-8-16-30(32)31-23-22-27(24-34(31)41)28-25-35-40-37(26-28)43(29-14-6-5-7-15-29)36-19-11-13-21-39(36)44(40)38-20-12-10-18-33(38)42(35,3)4/h5-26H,1-4H3
InChIKeyROPAZIMOPIHTIK-UHFFFAOYSA-N
MW563.55 g/mol
LogP8.60
Rot. Bonds2

About 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

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 (PubChem CID 155605492) has the molecular formula C42H34BN and a molecular weight of 563.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID155605492
Molecular FormulaC42H34BN
Molecular Weight563.55 g/mol
Exact Mass563.28
IUPAC Name11-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5c(c3)C(C)(C)c3ccccc3N5c3ccccc3B4c3ccccc3)cc21
InChIInChI=1S/C42H34BN/c1-41(2)32-17-9-8-16-30(32)31-23-22-27(24-34(31)41)28-25-35-40-37(26-28)43(29-14-6-5-7-15-29)36-19-11-13-21-39(36)44(40)38-20-12-10-18-33(38)42(35,3)4/h5-26H,1-4H3
InChIKeyROPAZIMOPIHTIK-UHFFFAOYSA-N
XLogP8.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
8,8,14,14-tetramethyl-11-[4-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 90330276
18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene
CID 155605580
10-[2-[7-[2-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylacridine
CID 130438692
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
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
10-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-9,9-dimethylacridine
CID 59195849
8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518441
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]fluoren-2-amine
CID 58489858
8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317294
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3cc4c5c(c3)C(C)(C)c3ccccc3N5c3ccccc3B4c3ccccc3)cc21.
What is the InChIKey of 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?
The InChIKey is ROPAZIMOPIHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BN/c1-41(2)32-17-9-8-16-30(32)31-23-22-27(24-34(31)41)28-25-35-40-37(26-28)43(29-14-6-5-7-15-29)36-19-11-13-21-39(36)44(40)38-20-12-10-18-33(38)42(35,3)4/h5-26H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 563.55 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155605492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).