5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene

C38H33BN2 — CID 170658068

IUPAC5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
SMILESCN1c2cc(C3c4ccccc4-c4ccccc43)ccc2B2c3cccc4c3N(c3cccc1c32)C(C)(C)C4(C)C
InChIInChI=1S/C38H33BN2/c1-37(2)28-16-10-17-30-36(28)41(38(37,3)4)32-19-11-18-31-35(32)39(30)29-21-20-23(22-33(29)40(31)5)34-26-14-8-6-12-24(26)25-13-7-9-15-27(25)34/h6-22,34H,1-5H3
InChIKeyDCSBTDOHDJPGBJ-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.97
Rot. Bonds1

About 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene

5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene (PubChem CID 170658068) has the molecular formula C38H33BN2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene.

Molecular Properties

Compound Name5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
PubChem CID170658068
Molecular FormulaC38H33BN2
Molecular Weight528.51 g/mol
Exact Mass528.27
IUPAC Name5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
SMILESCN1c2cc(C3c4ccccc4-c4ccccc43)ccc2B2c3cccc4c3N(c3cccc1c32)C(C)(C)C4(C)C
InChIInChI=1S/C38H33BN2/c1-37(2)28-16-10-17-30-36(28)41(38(37,3)4)32-19-11-18-31-35(32)39(30)29-21-20-23(22-33(29)40(31)5)34-26-14-8-6-12-24(26)25-13-7-9-15-27(25)34/h6-22,34H,1-5H3
InChIKeyDCSBTDOHDJPGBJ-UHFFFAOYSA-N
XLogP6.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene with MolForge

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Related Compounds

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 169042828
4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 140856002
4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene
CID 156677086
(16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine
CID 168795876
14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171443615
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
7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 147251483
7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene
CID 153454544
4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine
CID 167419149
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
CID 166013447
3,8,21-trimethyl-23,25-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 168795942

Frequently Asked Questions

What is the IUPAC name of 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The IUPAC name of 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene (CID 170658068) is 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene.
What is the SMILES notation for 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The canonical SMILES for 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene is CN1c2cc(C3c4ccccc4-c4ccccc43)ccc2B2c3cccc4c3N(c3cccc1c32)C(C)(C)C4(C)C.
What is the InChIKey of 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
The InChIKey is DCSBTDOHDJPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN2/c1-37(2)28-16-10-17-30-36(28)41(38(37,3)4)32-19-11-18-31-35(32)39(30)29-21-20-23(22-33(29)40(31)5)34-26-14-8-6-12-24(26)25-13-7-9-15-27(25)34/h6-22,34H,1-5H3.
What are the key properties of 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene?
5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene has a molecular weight of 528.51 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene is sourced from PubChem (CID 170658068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).