8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C42H42BNO2 — CID 90330281

IUPAC8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)cc1c32
InChIInChI=1S/C42H42BNO2/c1-39(2)32-23-29(27-15-11-9-12-16-27)19-21-36(32)44-37-22-20-30(28-17-13-10-14-18-28)24-33(37)40(3,4)35-26-31(25-34(39)38(35)44)43-45-41(5,6)42(7,8)46-43/h9-26H,1-8H3
InChIKeyJWRGCFWFKYGSBV-UHFFFAOYSA-N
MW603.62 g/mol
LogP10.07
Rot. Bonds3

About 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 90330281) has the molecular formula C42H42BNO2 and a molecular weight of 603.62 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID90330281
Molecular FormulaC42H42BNO2
Molecular Weight603.62 g/mol
Exact Mass603.33
IUPAC Name8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)cc1c32
InChIInChI=1S/C42H42BNO2/c1-39(2)32-23-29(27-15-11-9-12-16-27)19-21-36(32)44-37-22-20-30(28-17-13-10-14-18-28)24-33(37)40(3,4)35-26-31(25-34(39)38(35)44)43-45-41(5,6)42(7,8)46-43/h9-26H,1-8H3
InChIKeyJWRGCFWFKYGSBV-UHFFFAOYSA-N
XLogP10.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

8,8,14,14-tetramethyl-5,17-diphenyl-11-[4-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330364
8,8,14,14,22,22-hexamethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[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 90285418
8,8,14,14-tetramethyl-5,17-dinaphthalen-2-yl-11-[4-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330350
8,8,14,14-tetramethyl-5,17-dinaphthalen-2-yl-11-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330332
9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine
CID 123572425
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
14,14-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951191
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
8,8,14,14-tetramethyl-5,17-diphenyl-11-[9-phenyl-6-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)carbazol-3-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330373
21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
CID 134509799
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

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 90330281) is 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cc(-c3ccccc3)ccc2N2c3ccc(-c4ccccc4)cc3C(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)cc1c32.
What is the InChIKey of 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is JWRGCFWFKYGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BNO2/c1-39(2)32-23-29(27-15-11-9-12-16-27)19-21-36(32)44-37-22-20-30(28-17-13-10-14-18-28)24-33(37)40(3,4)35-26-31(25-34(39)38(35)44)43-45-41(5,6)42(7,8)46-43/h9-26H,1-8H3.
What are the key properties of 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 603.62 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 90330281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).