10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

C78H51B3O3 — CID 166016107

IUPAC10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3Oc3c2c2c(c4c3B(c3c(-c5ccccc5)cccc3-c3ccccc3)c3ccccc3O4)B(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C78H51B3O3/c1-7-28-52(29-8-1)58-40-25-41-59(53-30-9-2-10-31-53)70(58)79-64-46-19-22-49-67(64)82-76-73(79)77-75(80(65-47-20-23-50-68(65)83-77)71-60(54-32-11-3-12-33-54)42-26-43-61(71)55-34-13-4-14-35-55)78-74(76)81(66-48-21-24-51-69(66)84-78)72-62(56-36-15-5-16-37-56)44-27-45-63(72)57-38-17-6-18-39-57/h1-51H
InChIKeyISZRKSDRVMZKFD-UHFFFAOYSA-N
MW1068.70 g/mol
LogP13.55
Rot. Bonds9

About 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (PubChem CID 166016107) has the molecular formula C78H51B3O3 and a molecular weight of 1068.70 g/mol. Its IUPAC name is 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.

Molecular Properties

Compound Name10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
PubChem CID166016107
Molecular FormulaC78H51B3O3
Molecular Weight1068.70 g/mol
Exact Mass1068.41
IUPAC Name10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3Oc3c2c2c(c4c3B(c3c(-c5ccccc5)cccc3-c3ccccc3)c3ccccc3O4)B(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C78H51B3O3/c1-7-28-52(29-8-1)58-40-25-41-59(53-30-9-2-10-31-53)70(58)79-64-46-19-22-49-67(64)82-76-73(79)77-75(80(65-47-20-23-50-68(65)83-77)71-60(54-32-11-3-12-33-54)42-26-43-61(71)55-34-13-4-14-35-55)78-74(76)81(66-48-21-24-51-69(66)84-78)72-62(56-36-15-5-16-37-56)44-27-45-63(72)57-38-17-6-18-39-57/h1-51H
InChIKeyISZRKSDRVMZKFD-UHFFFAOYSA-N
XLogP13.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.70
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene with MolForge

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Related Compounds

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CID 123214081
10,25-bis(2,6-diphenylphenyl)-12,27-di(propan-2-yl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288454
10-(2-phenylphenyl)-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 123411535
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 168811291
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-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 153293300
10,12-bis[2-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 154591013
[3-[3-(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-nonaen-6-yl)phenyl]phenyl]-triphenylsilane
CID 170925366
3,29-diphenyl-1-boraheptacyclo[16.12.1.02,7.08,13.014,31.019,24.025,30]hentriaconta-2,4,6,8,10,12,14(31),15,17,19,21,23,25,27,29-pentadecaene
CID 176803354
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
[3-(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-10-yl)phenyl]-triphenyl-λ4-sulfane
CID 174149035
2-(16-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(20),16,18-nonaen-6-yl)pyridine
CID 144879530

Frequently Asked Questions

What is the IUPAC name of 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?
The IUPAC name of 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (CID 166016107) is 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.
What is the SMILES notation for 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?
The canonical SMILES for 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3Oc3c2c2c(c4c3B(c3c(-c5ccccc5)cccc3-c3ccccc3)c3ccccc3O4)B(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?
The InChIKey is ISZRKSDRVMZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51B3O3/c1-7-28-52(29-8-1)58-40-25-41-59(53-30-9-2-10-31-53)70(58)79-64-46-19-22-49-67(64)82-76-73(79)77-75(80(65-47-20-23-50-68(65)83-77)71-60(54-32-11-3-12-33-54)42-26-43-61(71)55-34-13-4-14-35-55)78-74(76)81(66-48-21-24-51-69(66)84-78)72-62(56-36-15-5-16-37-56)44-27-45-63(72)57-38-17-6-18-39-57/h1-51H.
What are the key properties of 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?
10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene has a molecular weight of 1068.70 g/mol, XLogP of 13.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is sourced from PubChem (CID 166016107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).