6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene

C36H27BO2 — CID 171750856

IUPAC6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc3c2B1c1ccc2c(c1O3)-c1ccccc1C2(C)C
InChIInChI=1S/C36H27BO2/c1-35(2)22-12-7-5-10-20(22)30-24(35)16-18-26-33(30)38-28-14-9-15-29-32(28)37(26)27-19-17-25-31(34(27)39-29)21-11-6-8-13-23(21)36(25,3)4/h5-19H,1-4H3
InChIKeyRYIFOBYWMNXOIX-UHFFFAOYSA-N
MW502.42 g/mol
LogP7.03
Rot. Bonds

About 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene

6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene (PubChem CID 171750856) has the molecular formula C36H27BO2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene.

Molecular Properties

Compound Name6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
PubChem CID171750856
Molecular FormulaC36H27BO2
Molecular Weight502.42 g/mol
Exact Mass502.21
IUPAC Name6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc3c2B1c1ccc2c(c1O3)-c1ccccc1C2(C)C
InChIInChI=1S/C36H27BO2/c1-35(2)22-12-7-5-10-20(22)30-24(35)16-18-26-33(30)38-28-14-9-15-29-32(28)37(26)27-19-17-25-31(34(27)39-29)21-11-6-8-13-23(21)36(25,3)4/h5-19H,1-4H3
InChIKeyRYIFOBYWMNXOIX-UHFFFAOYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene with MolForge

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Related Compounds

27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine
CID 144879361
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138576199
5,5,8,8-tetramethyl-1-[10-(5,5,8,8-tetramethylindeno[2,1-c]xanthen-1-yl)anthracen-9-yl]indeno[2,1-c]xanthene
CID 118081432
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene
CID 169037782
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575587
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138574909
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 138575300
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 138576210
8,8-dimethyl-3-(3-methylphenyl)indeno[1,2-a]oxanthrene
CID 138576275
6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine
CID 171448632
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575721

Frequently Asked Questions

What is the IUPAC name of 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?
The IUPAC name of 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene (CID 171750856) is 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene.
What is the SMILES notation for 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?
The canonical SMILES for 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc3c2B1c1ccc2c(c1O3)-c1ccccc1C2(C)C.
What is the InChIKey of 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?
The InChIKey is RYIFOBYWMNXOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BO2/c1-35(2)22-12-7-5-10-20(22)30-24(35)16-18-26-33(30)38-28-14-9-15-29-32(28)37(26)27-19-17-25-31(34(27)39-29)21-11-6-8-13-23(21)36(25,3)4/h5-19H,1-4H3.
What are the key properties of 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?
6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene has a molecular weight of 502.42 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,30,30-tetramethyl-15,21-dioxa-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 171750856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).