5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C33H38BNO2 — CID 163651897

IUPAC5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccnc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H38BNO2/c1-30(2)10-12-32(5,6)21-17-26-23(15-19(21)30)34-24-16-20-22(33(7,8)13-11-31(20,3)4)18-27(24)37-29-28(34)25(36-26)9-14-35-29/h9,14-18H,10-13H2,1-8H3
InChIKeyIMXOBNZFIAKQRI-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.51
Rot. Bonds

About 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 163651897) has the molecular formula C33H38BNO2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

Compound Name5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
PubChem CID163651897
Molecular FormulaC33H38BNO2
Molecular Weight491.48 g/mol
Exact Mass491.30
IUPAC Name5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccnc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H38BNO2/c1-30(2)10-12-32(5,6)21-17-26-23(15-19(21)30)34-24-16-20-22(33(7,8)13-11-31(20,3)4)18-27(24)37-29-28(34)25(36-26)9-14-35-29/h9,14-18H,10-13H2,1-8H3
InChIKeyIMXOBNZFIAKQRI-UHFFFAOYSA-N
XLogP6.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene with MolForge

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Related Compounds

5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-17-aza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
CID 176602135
7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 174000123
10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline
CID 163615161
21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 176602133
5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 174000093
5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174332009
trimethyl-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]silane
CID 156686707
6,6,9,9,21,21-hexamethyl-4,26-diphenyl-12,18-dioxa-14,16-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13,15,17(29),19,25,27-nonaene
CID 176602067
18,22-diphenyl-15,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,28-dioxa-16,18,22,24-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 163730155
ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
CID 177036080
22,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaene
CID 169037992
4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine
CID 166020391

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?
The IUPAC name of 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 163651897) is 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.
What is the SMILES notation for 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?
The canonical SMILES for 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccnc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C.
What is the InChIKey of 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?
The InChIKey is IMXOBNZFIAKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BNO2/c1-30(2)10-12-32(5,6)21-17-26-23(15-19(21)30)34-24-16-20-22(33(7,8)13-11-31(20,3)4)18-27(24)37-29-28(34)25(36-26)9-14-35-29/h9,14-18H,10-13H2,1-8H3.
What are the key properties of 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?
5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 491.48 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 163651897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).