2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene

C36H22BNO2 — CID 142543986

IUPAC2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
SMILESc1ccc(B2c3cc4oc5ccccc5c4cc3N(c3ccccc3)c3cc4c(cc32)oc2ccccc24)cc1
InChIInChI=1S/C36H22BNO2/c1-3-11-23(12-4-1)37-29-21-35-27(25-15-7-9-17-33(25)39-35)19-31(29)38(24-13-5-2-6-14-24)32-20-28-26-16-8-10-18-34(26)40-36(28)22-30(32)37/h1-22H
InChIKeyLWEJUBGIGOGSKR-UHFFFAOYSA-N
MW511.39 g/mol
LogP7.78
Rot. Bonds2

About 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene

2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene (PubChem CID 142543986) has the molecular formula C36H22BNO2 and a molecular weight of 511.39 g/mol. Its IUPAC name is 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene.

Molecular Properties

Compound Name2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
PubChem CID142543986
Molecular FormulaC36H22BNO2
Molecular Weight511.39 g/mol
Exact Mass511.17
IUPAC Name2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
SMILESc1ccc(B2c3cc4oc5ccccc5c4cc3N(c3ccccc3)c3cc4c(cc32)oc2ccccc24)cc1
InChIInChI=1S/C36H22BNO2/c1-3-11-23(12-4-1)37-29-21-35-27(25-15-7-9-17-33(25)39-35)19-31(29)38(24-13-5-2-6-14-24)32-20-28-26-16-8-10-18-34(26)40-36(28)22-30(32)37/h1-22H
InChIKeyLWEJUBGIGOGSKR-UHFFFAOYSA-N
XLogP7.78
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.39
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene with MolForge

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Related Compounds

18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828500
4-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-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 153317349
19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
CID 162423841
2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795755
15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 168831494
15-dibenzofuran-2-yl-18-naphthalen-1-yl-5-oxa-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007909
3,19-di(dibenzofuran-3-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317286
2,8-di(dibenzofuran-2-yl)-10-phenylphenoxazine
CID 126612197
19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670314
19,27-ditert-butyl-2,44-diphenyl-6,40-dioxa-2,23,44-triaza-16,30-diboratetradecacyclo[43.3.1.03,15.05,13.07,12.016,48.017,22.021,25.023,47.024,29.030,46.031,43.033,41.034,39]nonatetraconta-1(49),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33(41),34,36,38,42,45,47-henicosaene
CID 168813410
8-dibenzofuran-2-yl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153158219
15,21-di(dibenzofuran-2-yl)-N,N-dinaphthalen-1-yl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine
CID 148516324

Frequently Asked Questions

What is the IUPAC name of 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The IUPAC name of 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene (CID 142543986) is 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene.
What is the SMILES notation for 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The canonical SMILES for 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene is c1ccc(B2c3cc4oc5ccccc5c4cc3N(c3ccccc3)c3cc4c(cc32)oc2ccccc24)cc1.
What is the InChIKey of 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The InChIKey is LWEJUBGIGOGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNO2/c1-3-11-23(12-4-1)37-29-21-35-27(25-15-7-9-17-33(25)39-35)19-31(29)38(24-13-5-2-6-14-24)32-20-28-26-16-8-10-18-34(26)40-36(28)22-30(32)37/h1-22H.
What are the key properties of 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene has a molecular weight of 511.39 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-diphenyl-12,20-dioxa-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene is sourced from PubChem (CID 142543986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).