13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene

C27H20BNO — CID 163877110

IUPAC13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
SMILESCc1cc(C)c2c(c1)Oc1ccc3c4ccccc4n4c3c1B2c1c(C)cccc1-4
InChIInChI=1S/C27H20BNO/c1-15-13-17(3)25-23(14-15)30-22-12-11-19-18-8-4-5-9-20(18)29-21-10-6-7-16(2)24(21)28(25)26(22)27(19)29/h4-14H,1-3H3
InChIKeyPPVPEKOVJWDNGS-UHFFFAOYSA-N
MW385.28 g/mol
LogP4.64
Rot. Bonds

About 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene

13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene (PubChem CID 163877110) has the molecular formula C27H20BNO and a molecular weight of 385.28 g/mol. Its IUPAC name is 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene.

Molecular Properties

Compound Name13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
PubChem CID163877110
Molecular FormulaC27H20BNO
Molecular Weight385.28 g/mol
Exact Mass385.16
IUPAC Name13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
SMILESCc1cc(C)c2c(c1)Oc1ccc3c4ccccc4n4c3c1B2c1c(C)cccc1-4
InChIInChI=1S/C27H20BNO/c1-15-13-17(3)25-23(14-15)30-22-12-11-19-18-8-4-5-9-20(18)29-21-10-6-7-16(2)24(21)28(25)26(22)27(19)29/h4-14H,1-3H3
InChIKeyPPVPEKOVJWDNGS-UHFFFAOYSA-N
XLogP4.64
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene with MolForge

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Related Compounds

12-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene;13-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;17-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 161401308
18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 157088387
2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene
CID 166498621
31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
CID 169037998
11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146796911
19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 163577372
9-(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-nonaen-11-yl)-1-(3-methylcarbazol-9-yl)carbazole
CID 174112037
6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
CID 162427628
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436617
5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole
CID 158422664
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-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 163862200

Frequently Asked Questions

What is the IUPAC name of 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene?
The IUPAC name of 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene (CID 163877110) is 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene.
What is the SMILES notation for 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene?
The canonical SMILES for 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene is Cc1cc(C)c2c(c1)Oc1ccc3c4ccccc4n4c3c1B2c1c(C)cccc1-4.
What is the InChIKey of 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene?
The InChIKey is PPVPEKOVJWDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BNO/c1-15-13-17(3)25-23(14-15)30-22-12-11-19-18-8-4-5-9-20(18)29-21-10-6-7-16(2)24(21)28(25)26(22)27(19)29/h4-14H,1-3H3.
What are the key properties of 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene?
13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene has a molecular weight of 385.28 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 163877110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).