5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

C48H36BN3O2 — CID 140865964

IUPAC5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)cc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n3c24)OC1(C)C
InChIInChI=1S/C48H36BN3O2/c1-47(2)48(3,4)54-49(53-47)29-21-23-44-36(25-29)38-27-31(51-42-19-11-7-15-34(42)35-16-8-12-20-43(35)51)28-39-37-26-30(22-24-45(37)52(44)46(38)39)50-40-17-9-5-13-32(40)33-14-6-10-18-41(33)50/h5-28H,1-4H3
InChIKeyDZZGTOQEKOKTGC-UHFFFAOYSA-N
MW697.65 g/mol
LogP11.33
Rot. Bonds3

About 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (PubChem CID 140865964) has the molecular formula C48H36BN3O2 and a molecular weight of 697.65 g/mol. Its IUPAC name is 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

Compound Name5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
PubChem CID140865964
Molecular FormulaC48H36BN3O2
Molecular Weight697.65 g/mol
Exact Mass697.29
IUPAC Name5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)cc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n3c24)OC1(C)C
InChIInChI=1S/C48H36BN3O2/c1-47(2)48(3,4)54-49(53-47)29-21-23-44-36(25-29)38-27-31(51-42-19-11-7-15-34(42)35-16-8-12-20-43(35)51)28-39-37-26-30(22-24-45(37)52(44)46(38)39)50-40-17-9-5-13-32(40)33-14-6-10-18-41(33)50/h5-28H,1-4H3
InChIKeyDZZGTOQEKOKTGC-UHFFFAOYSA-N
XLogP11.33
TPSA32.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.65
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene with MolForge

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Related Compounds

5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
CID 176917203
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
9-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]carbazole
CID 170671268
5-naphthalen-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
CID 145318504
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride
CID 161044602
5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 154725614
9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
4-(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118422803

Frequently Asked Questions

What is the IUPAC name of 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The IUPAC name of 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (CID 140865964) is 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.
What is the SMILES notation for 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The canonical SMILES for 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is CC1(C)OB(c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)cc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n3c24)OC1(C)C.
What is the InChIKey of 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The InChIKey is DZZGTOQEKOKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36BN3O2/c1-47(2)48(3,4)54-49(53-47)29-21-23-44-36(25-29)38-27-31(51-42-19-11-7-15-34(42)35-16-8-12-20-43(35)51)28-39-37-26-30(22-24-45(37)52(44)46(38)39)50-40-17-9-5-13-32(40)33-14-6-10-18-41(33)50/h5-28H,1-4H3.
What are the key properties of 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 697.65 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 140865964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).