15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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

C76H42B2Br2O2 — CID 170526026

IUPAC15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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
SMILESBrc1cc2c3c(c1)-c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc5c6c(cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(Br)cc2c1B5c1ccccc1O2
InChIInChI=1S/C76H42B2Br2O2/c79-47-35-59-55-39-53(69-49(43-19-5-1-6-20-43)27-17-28-50(69)44-21-7-2-8-22-44)57-41-63-72-56(60-36-48(80)38-68-76(60)77(63)61-31-13-15-33-65(61)82-68)40-54(70-51(45-23-9-3-10-24-45)29-18-30-52(70)46-25-11-4-12-26-46)58-42-64(71(55)73(57)74(58)72)78-62-32-14-16-34-66(62)81-67(37-47)75(59)78/h1-42H
InChIKeyOIUUEWJTIJOOGD-UHFFFAOYSA-N
MW1168.60 g/mol
LogP17.32
Rot. Bonds6

About 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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

15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 (PubChem CID 170526026) has the molecular formula C76H42B2Br2O2 and a molecular weight of 1168.60 g/mol. Its IUPAC name is 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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.

Molecular Properties

Compound Name15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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
PubChem CID170526026
Molecular FormulaC76H42B2Br2O2
Molecular Weight1168.60 g/mol
Exact Mass1166.17
IUPAC Name15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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
SMILESBrc1cc2c3c(c1)-c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc5c6c(cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(Br)cc2c1B5c1ccccc1O2
InChIInChI=1S/C76H42B2Br2O2/c79-47-35-59-55-39-53(69-49(43-19-5-1-6-20-43)27-17-28-50(69)44-21-7-2-8-22-44)57-41-63-72-56(60-36-48(80)38-68-76(60)77(63)61-31-13-15-33-65(61)82-68)40-54(70-51(45-23-9-3-10-24-45)29-18-30-52(70)46-25-11-4-12-26-46)58-42-64(71(55)73(57)74(58)72)78-62-32-14-16-34-66(62)81-67(37-47)75(59)78/h1-42H
InChIKeyOIUUEWJTIJOOGD-UHFFFAOYSA-N
XLogP17.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.60
LogP ≤ 517.32
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 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 with MolForge

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Related Compounds

20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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 170525920
9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525321
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
9,14,27,32-tetrabromo-19,37-bis(2,6-diphenylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
CID 170525297
9,15,28,34-tetratert-butyl-20,39-bis(2,6-diphenylphenyl)-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525426
9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525335
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-15,34-dicarbonitrile
CID 170525905
20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525497
20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525835
15,20,34,39-tetratert-butyl-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525676
9,15-dimethyl-28,34-bis(trifluoromethyl)-20,39-bis(2,4,6-triphenylphenyl)-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 174153504
19,37-bis(2,6-diphenylphenyl)-9,14,27,32-tetrakis(trifluoromethyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
CID 174153955

Frequently Asked Questions

What is the IUPAC name of 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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?
The IUPAC name of 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 170526026) is 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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.
What is the SMILES notation for 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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?
The canonical SMILES for 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 is Brc1cc2c3c(c1)-c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc5c6c(cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(Br)cc2c1B5c1ccccc1O2.
What is the InChIKey of 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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?
The InChIKey is OIUUEWJTIJOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42B2Br2O2/c79-47-35-59-55-39-53(69-49(43-19-5-1-6-20-43)27-17-28-50(69)44-21-7-2-8-22-44)57-41-63-72-56(60-36-48(80)38-68-76(60)77(63)61-31-13-15-33-65(61)82-68)40-54(70-51(45-23-9-3-10-24-45)29-18-30-52(70)46-25-11-4-12-26-46)58-42-64(71(55)73(57)74(58)72)78-62-32-14-16-34-66(62)81-67(37-47)75(59)78/h1-42H.
What are the key properties of 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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?
15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 has a molecular weight of 1168.60 g/mol, XLogP of 17.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-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 is sourced from PubChem (CID 170526026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).