11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene

C48H52B2N2O4 — CID 90330360

IUPAC11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc1c32
InChIInChI=1S/C48H52B2N2O4/c1-43(2)34-17-13-15-19-40(34)52-41-20-16-14-18-35(41)44(3,4)37-28-31(27-36(43)42(37)52)51-38-23-21-29(49-53-45(5,6)46(7,8)54-49)25-32(38)33-26-30(22-24-39(33)51)50-55-47(9,10)48(11,12)56-50/h13-28H,1-12H3
InChIKeyLGHCGHKOFAURGT-UHFFFAOYSA-N
MW742.58 g/mol
LogP10.13
Rot. Bonds3

About 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene

11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene (PubChem CID 90330360) has the molecular formula C48H52B2N2O4 and a molecular weight of 742.58 g/mol. Its IUPAC name is 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene.

Molecular Properties

Compound Name11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene
PubChem CID90330360
Molecular FormulaC48H52B2N2O4
Molecular Weight742.58 g/mol
Exact Mass742.41
IUPAC Name11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc1c32
InChIInChI=1S/C48H52B2N2O4/c1-43(2)34-17-13-15-19-40(34)52-41-20-16-14-18-35(41)44(3,4)37-28-31(27-36(43)42(37)52)51-38-23-21-29(49-53-45(5,6)46(7,8)54-49)25-32(38)33-26-30(22-24-39(33)51)50-55-47(9,10)48(11,12)56-50/h13-28H,1-12H3
InChIKeyLGHCGHKOFAURGT-UHFFFAOYSA-N
XLogP10.13
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.58
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene?
The IUPAC name of 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene (CID 90330360) is 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene.
What is the SMILES notation for 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene?
The canonical SMILES for 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene is CC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cc(-n4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5c5cc(B6OC(C)(C)C(C)(C)O6)ccc54)cc1c32.
What is the InChIKey of 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene?
The InChIKey is LGHCGHKOFAURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52B2N2O4/c1-43(2)34-17-13-15-19-40(34)52-41-20-16-14-18-35(41)44(3,4)37-28-31(27-36(43)42(37)52)51-38-23-21-29(49-53-45(5,6)46(7,8)54-49)25-32(38)33-26-30(22-24-39(33)51)50-55-47(9,10)48(11,12)56-50/h13-28H,1-12H3.
What are the key properties of 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene?
11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene has a molecular weight of 742.58 g/mol, XLogP of 10.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]-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-nonaene is sourced from PubChem (CID 90330360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).