16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene

C26H15BO2 — CID 123511899

IUPAC16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1c(ccc2c1ccc1ccccc12)O3
InChIInChI=1S/C26H15BO2/c1-2-7-17-16(6-1)12-13-19-18(17)14-15-24-25(19)27-20-8-3-4-9-21(20)28-22-10-5-11-23(29-24)26(22)27/h1-15H
InChIKeyINTRUASPEJRONH-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.72
Rot. Bonds

About 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene

16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene (PubChem CID 123511899) has the molecular formula C26H15BO2 and a molecular weight of 370.22 g/mol. Its IUPAC name is 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene.

Molecular Properties

Compound Name16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene
PubChem CID123511899
Molecular FormulaC26H15BO2
Molecular Weight370.22 g/mol
Exact Mass370.12
IUPAC Name16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1c(ccc2c1ccc1ccccc12)O3
InChIInChI=1S/C26H15BO2/c1-2-7-17-16(6-1)12-13-19-18(17)14-15-24-25(19)27-20-8-3-4-9-21(20)28-22-10-5-11-23(29-24)26(22)27/h1-15H
InChIKeyINTRUASPEJRONH-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene with MolForge

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Related Compounds

10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
N,N-bis(4-methylphenyl)-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-15-amine
CID 144879635
4,10,20,26,36,42-hexaoxa-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 123214081
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 163966760
10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123913013
12,18,22,28-tetraoxa-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 148671912
21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
CID 153312258
4-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142513814
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159026532

Frequently Asked Questions

What is the IUPAC name of 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene?
The IUPAC name of 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene (CID 123511899) is 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene.
What is the SMILES notation for 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene?
The canonical SMILES for 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene is c1ccc2c(c1)Oc1cccc3c1B2c1c(ccc2c1ccc1ccccc12)O3.
What is the InChIKey of 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene?
The InChIKey is INTRUASPEJRONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BO2/c1-2-7-17-16(6-1)12-13-19-18(17)14-15-24-25(19)27-20-8-3-4-9-21(20)28-22-10-5-11-23(29-24)26(22)27/h1-15H.
What are the key properties of 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene?
16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene has a molecular weight of 370.22 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene is sourced from PubChem (CID 123511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).