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

C76H40B2Br4 — CID 170525297

IUPAC9,14,27,32-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
SMILESBrc1ccc2c(c1)-c1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(Br)cc2-c2cc(Br)cc-4c21
InChIInChI=1S/C76H40B2Br4/c79-45-27-29-65-54(32-45)62-34-48(82)36-64-58-38-56(70-51(43-19-9-3-10-20-43)25-14-26-52(70)44-21-11-4-12-22-44)60-40-68-71-57(63-35-47(81)33-61-53-31-46(80)28-30-66(53)78(68)75(61)63)37-55(59-39-67(77(65)76(62)64)72(58)74(60)73(59)71)69-49(41-15-5-1-6-16-41)23-13-24-50(69)42-17-7-2-8-18-42/h1-40H
InChIKeyMIKVOHQEZDSRQR-UHFFFAOYSA-N
MW1294.40 g/mol
LogP18.59
Rot. Bonds6

About 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

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 (PubChem CID 170525297) has the molecular formula C76H40B2Br4 and a molecular weight of 1294.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,14,27,32-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
PubChem CID170525297
Molecular FormulaC76H40B2Br4
Molecular Weight1294.40 g/mol
Exact Mass1290.00
IUPAC Name9,14,27,32-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
SMILESBrc1ccc2c(c1)-c1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(Br)cc2-c2cc(Br)cc-4c21
InChIInChI=1S/C76H40B2Br4/c79-45-27-29-65-54(32-45)62-34-48(82)36-64-58-38-56(70-51(43-19-9-3-10-20-43)25-14-26-52(70)44-21-11-4-12-22-44)60-40-68-71-57(63-35-47(81)33-61-53-31-46(80)28-30-66(53)78(68)75(61)63)37-55(59-39-67(77(65)76(62)64)72(58)74(60)73(59)71)69-49(41-15-5-1-6-16-41)23-13-24-50(69)42-17-7-2-8-18-42/h1-40H
InChIKeyMIKVOHQEZDSRQR-UHFFFAOYSA-N
XLogP18.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.40
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-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 170526009
14-iodo-19,32,37-triphenyl-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),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 174153580
19-iodo-14,32,37-triphenyl-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),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 174153617
14,32-dibromo-19,37-di(propan-2-yl)-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(39),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525665
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
9,14-dimethyl-27,32-bis(trifluoromethyl)-19,37-bis(2,4,6-triphenylphenyl)-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 174153319
15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-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 170525396
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)-c1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(Br)cc2-c2cc(Br)cc-4c21.
What is the InChIKey of 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?
The InChIKey is MIKVOHQEZDSRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40B2Br4/c79-45-27-29-65-54(32-45)62-34-48(82)36-64-58-38-56(70-51(43-19-9-3-10-20-43)25-14-26-52(70)44-21-11-4-12-22-44)60-40-68-71-57(63-35-47(81)33-61-53-31-46(80)28-30-66(53)78(68)75(61)63)37-55(59-39-67(77(65)76(62)64)72(58)74(60)73(59)71)69-49(41-15-5-1-6-16-41)23-13-24-50(69)42-17-7-2-8-18-42/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 1294.40 g/mol, XLogP of 18.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170525297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).