5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C42H33BN2 — CID 155605529

IUPAC5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cc(-n5c6ccccc6c6ccccc65)cc4C(C)(C)c4cccc1c42)B3c1ccccc1
InChIInChI=1S/C42H33BN2/c1-41(2)30-18-12-19-31-38(30)45-39-32(41)20-13-21-34(39)43(26-14-6-5-7-15-26)35-25-27(24-33(40(35)45)42(31,3)4)44-36-22-10-8-16-28(36)29-17-9-11-23-37(29)44/h5-25H,1-4H3
InChIKeyGDBMKHYJFZCULE-UHFFFAOYSA-N
MW576.55 g/mol
LogP8.36
Rot. Bonds2

About 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 155605529) has the molecular formula C42H33BN2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
PubChem CID155605529
Molecular FormulaC42H33BN2
Molecular Weight576.55 g/mol
Exact Mass576.27
IUPAC Name5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
SMILESCC1(C)c2cccc3c2N2c4c(cc(-n5c6ccccc6c6ccccc65)cc4C(C)(C)c4cccc1c42)B3c1ccccc1
InChIInChI=1S/C42H33BN2/c1-41(2)30-18-12-19-31-38(30)45-39-32(41)20-13-21-34(39)43(26-14-6-5-7-15-26)35-25-27(24-33(40(35)45)42(31,3)4)44-36-22-10-8-16-28(36)29-17-9-11-23-37(29)44/h5-25H,1-4H3
InChIKeyGDBMKHYJFZCULE-UHFFFAOYSA-N
XLogP8.36
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 155605447
5,11,17-tri(carbazol-9-yl)-8,8,14,14-tetramethyl-22-methylidene-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 89125205
22,22-dimethyl-14-phenyl-8-thia-1-aza-14-borahexacyclo[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 155605503
8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 169302890
2,4,7-tri(carbazol-9-yl)-9,9-dimethyl-10-phenylacridine
CID 137469791
5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-8,8,14,14,22,22-hexamethyl-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 71127522
5,27-di(carbazol-9-yl)-2,30-diphenyl-9,23-diaza-2,16,30-triboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31,33-pentadecaene
CID 167543166
4-carbazol-9-yl-14,14-diphenyl-8-(4-phenylphenyl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 155605565
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 159287227
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

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 155605529) is 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c(cc(-n5c6ccccc6c6ccccc65)cc4C(C)(C)c4cccc1c42)B3c1ccccc1.
What is the InChIKey of 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is GDBMKHYJFZCULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN2/c1-41(2)30-18-12-19-31-38(30)45-39-32(41)20-13-21-34(39)43(26-14-6-5-7-15-26)35-25-27(24-33(40(35)45)42(31,3)4)44-36-22-10-8-16-28(36)29-17-9-11-23-37(29)44/h5-25H,1-4H3.
What are the key properties of 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 576.55 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-14,14,22,22-tetramethyl-8-phenyl-1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 155605529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).