20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C58H48BBrN2O2 — CID 157332405

IUPAC20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(Br)cc21
InChIInChI=1S/C32H30BNO2.C26H18BrN/c1-30(2)27-17-25-23-14-10-8-12-21(23)20-11-7-9-13-22(20)24(25)16-26(27)29-28(30)15-19(18-34-29)33-35-31(3,4)32(5,6)36-33;1-26(2)23-13-21-19-10-6-4-8-17(19)16-7-3-5-9-18(16)20(21)12-22(23)25-24(26)11-15(27)14-28-25/h7-18H,1-6H3;3-14H,1-2H3
InChIKeyBFLCRJASVQCMMR-UHFFFAOYSA-N
MW895.75 g/mol
LogP14.76
Rot. Bonds1

About 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 157332405) has the molecular formula C58H48BBrN2O2 and a molecular weight of 895.75 g/mol. Its IUPAC name is 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID157332405
Molecular FormulaC58H48BBrN2O2
Molecular Weight895.75 g/mol
Exact Mass894.30
IUPAC Name20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(Br)cc21
InChIInChI=1S/C32H30BNO2.C26H18BrN/c1-30(2)27-17-25-23-14-10-8-12-21(23)20-11-7-9-13-22(20)24(25)16-26(27)29-28(30)15-19(18-34-29)33-35-31(3,4)32(5,6)36-33;1-26(2)23-13-21-19-10-6-4-8-17(19)16-7-3-5-9-18(16)20(21)12-22(23)25-24(26)11-15(27)14-28-25/h7-18H,1-6H3;3-14H,1-2H3
InChIKeyBFLCRJASVQCMMR-UHFFFAOYSA-N
XLogP14.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.75
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

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5-[7-[9,9-Dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57648424
12,26-Dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene
CID 58142441
5,5,19,19-Tetramethyl-2,16-diphenyl-10,24-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58142528
(9S)-2-bromo-7-[(9S)-6-bromo-6',7'-dimethylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]-2-yl]-6',7'-dimethylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 58879545
(9R)-2-anthracen-9-yl-7-[(9R)-7-anthracen-9-yl-6',7'-dimethylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]-2-yl]-6',7'-dimethylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
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4-(5,5-Dimethylindeno[1,2-b]pyridin-8-yl)-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319002
4-[4-[4-(7,21-Dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)phenyl]phenyl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319014
4-[10-(7,21-Dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)anthracen-9-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319017
4-(5,5-Dimethylindeno[1,2-b]pyridin-4-yl)-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319024
4-[5-(7,21-Dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)naphthalen-1-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319039
4-(5,5-Dimethylindeno[1,2-b]pyridin-2-yl)-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
CID 59319046

Frequently Asked Questions

What is the IUPAC name of 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 157332405) is 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(Br)cc21.
What is the InChIKey of 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is BFLCRJASVQCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BNO2.C26H18BrN/c1-30(2)27-17-25-23-14-10-8-12-21(23)20-11-7-9-13-22(20)24(25)16-26(27)29-28(30)15-19(18-34-29)33-35-31(3,4)32(5,6)36-33;1-26(2)23-13-21-19-10-6-4-8-17(19)16-7-3-5-9-18(16)20(21)12-22(23)25-24(26)11-15(27)14-28-25/h7-18H,1-6H3;3-14H,1-2H3.
What are the key properties of 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 895.75 g/mol, XLogP of 14.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 157332405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).