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

C46H30B2Br2 — CID 170525665

IUPAC14,32-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
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccccc3-c3cc(Br)cc-5c31)B1c3ccccc3-c3cc(Br)cc-2c31
InChIInChI=1S/C46H30B2Br2/c1-21(2)27-17-29-35-15-23(49)13-33-25-9-6-8-12-38(25)48(45(33)35)40-20-32-28(22(3)4)18-30-36-16-24(50)14-34-26-10-5-7-11-37(26)47(46(34)36)39-19-31(27)43(41(29)40)44(32)42(30)39/h5-22H,1-4H3
InChIKeyINULZXHEHJMGMJ-UHFFFAOYSA-N
MW764.18 g/mol
LogP9.31
Rot. Bonds2

About 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

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 (PubChem CID 170525665) has the molecular formula C46H30B2Br2 and a molecular weight of 764.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,32-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
PubChem CID170525665
Molecular FormulaC46H30B2Br2
Molecular Weight764.18 g/mol
Exact Mass762.09
IUPAC Name14,32-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
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccccc3-c3cc(Br)cc-5c31)B1c3ccccc3-c3cc(Br)cc-2c31
InChIInChI=1S/C46H30B2Br2/c1-21(2)27-17-29-35-15-23(49)13-33-25-9-6-8-12-38(25)48(45(33)35)40-20-32-28(22(3)4)18-30-36-16-24(50)14-34-26-10-5-7-11-37(26)47(46(34)36)39-19-31(27)43(41(29)40)44(32)42(30)39/h5-22H,1-4H3
InChIKeyINULZXHEHJMGMJ-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.18
LogP ≤ 59.31
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccccc3-c3cc(Br)cc-5c31)B1c3ccccc3-c3cc(Br)cc-2c31.
What is the InChIKey of 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?
The InChIKey is INULZXHEHJMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30B2Br2/c1-21(2)27-17-29-35-15-23(49)13-33-25-9-6-8-12-38(25)48(45(33)35)40-20-32-28(22(3)4)18-30-36-16-24(50)14-34-26-10-5-7-11-37(26)47(46(34)36)39-19-31(27)43(41(29)40)44(32)42(30)39/h5-22H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 764.18 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170525665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).