2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C82H64BBrN4O2 — CID 160524063

IUPAC2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c4cc5ccccc5cc4c4nc5ccccc5n4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3ccc4c5cc6ccccc6cc5c5nc6ccccc6n5c4c3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C38H26N2.C29H25BN2O2.C15H13Br/c1-38(2)32-12-6-5-11-27(32)28-17-15-25(21-33(28)38)26-16-18-29-30-19-23-9-3-4-10-24(23)20-31(30)37-39-34-13-7-8-14-35(34)40(37)36(29)22-26;1-28(2)29(3,4)34-30(33-28)20-13-14-21-22-15-18-9-5-6-10-19(18)16-23(22)27-31-24-11-7-8-12-25(24)32(27)26(21)17-20;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15/h3-22H,1-2H3;5-17H,1-4H3;3-9H,1-2H3
InChIKeyQUQVPAXIKJBVDA-UHFFFAOYSA-N
MW1228.16 g/mol
LogP20.92
Rot. Bonds2

About 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 160524063) has the molecular formula C82H64BBrN4O2 and a molecular weight of 1228.16 g/mol. Its IUPAC name is 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
PubChem CID160524063
Molecular FormulaC82H64BBrN4O2
Molecular Weight1228.16 g/mol
Exact Mass1226.43
IUPAC Name2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c4cc5ccccc5cc4c4nc5ccccc5n4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3ccc4c5cc6ccccc6cc5c5nc6ccccc6n5c4c3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C38H26N2.C29H25BN2O2.C15H13Br/c1-38(2)32-12-6-5-11-27(32)28-17-15-25(21-33(28)38)26-16-18-29-30-19-23-9-3-4-10-24(23)20-31(30)37-39-34-13-7-8-14-35(34)40(37)36(29)22-26;1-28(2)29(3,4)34-30(33-28)20-13-14-21-22-15-18-9-5-6-10-19(18)16-23(22)27-31-24-11-7-8-12-25(24)32(27)26(21)17-20;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15/h3-22H,1-2H3;5-17H,1-4H3;3-9H,1-2H3
InChIKeyQUQVPAXIKJBVDA-UHFFFAOYSA-N
XLogP20.92
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.16
LogP ≤ 520.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Related Compounds

3-Bromo-6-chloro-9,9-difluorofluorene;13-(6-chloro-9,9-difluorofluoren-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;13-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158583170
2-Bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 162024776
24,24,57,57-Tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene
CID 134952835
2-[2,5-Dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole
CID 134952836
21-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene
CID 58037727
5-[2'-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037755
5-[7-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9-dimethylfluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037758
10-[2'-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037931
26-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
CID 58038025
5-[5-(9,9-Dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58038053
18-[2'-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038123
10-[7-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-9,9-dimethylfluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 160524063) is 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is CC1(C)OB(c2ccc3c4cc5ccccc5cc4c4nc5ccccc5n4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3ccc4c5cc6ccccc6cc5c5nc6ccccc6n5c4c3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.
What is the InChIKey of 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is QUQVPAXIKJBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2.C29H25BN2O2.C15H13Br/c1-38(2)32-12-6-5-11-27(32)28-17-15-25(21-33(28)38)26-16-18-29-30-19-23-9-3-4-10-24(23)20-31(30)37-39-34-13-7-8-14-35(34)40(37)36(29)22-26;1-28(2)29(3,4)34-30(33-28)20-13-14-21-22-15-18-9-5-6-10-19(18)16-23(22)27-31-24-11-7-8-12-25(24)32(27)26(21)17-20;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15/h3-22H,1-2H3;5-17H,1-4H3;3-9H,1-2H3.
What are the key properties of 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 1228.16 g/mol, XLogP of 20.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,9-dimethylfluorene;13-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 160524063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).