4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C66H45B3 — CID 167707338

IUPAC4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cc(-c2cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)c2)ccc1C3
InChIInChI=1S/C66H45B3/c1-4-19-58-43(10-1)28-49-13-7-16-52-31-46-25-22-40(37-61(46)67(58)64(49)52)55-34-56(41-23-26-47-32-53-17-8-14-50-29-44-11-2-5-20-59(44)68(65(50)53)62(47)38-41)36-57(35-55)42-24-27-48-33-54-18-9-15-51-30-45-12-3-6-21-60(45)69(66(51)54)63(48)39-42/h1-27,34-39H,28-33H2
InChIKeyMOBIIAISRLYZSN-UHFFFAOYSA-N
MW870.52 g/mol
LogP7.66
Rot. Bonds3

About 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 167707338) has the molecular formula C66H45B3 and a molecular weight of 870.52 g/mol. Its IUPAC name is 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID167707338
Molecular FormulaC66H45B3
Molecular Weight870.52 g/mol
Exact Mass870.38
IUPAC Name4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cc(-c2cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)c2)ccc1C3
InChIInChI=1S/C66H45B3/c1-4-19-58-43(10-1)28-49-13-7-16-52-31-46-25-22-40(37-61(46)67(58)64(49)52)55-34-56(41-23-26-47-32-53-17-8-14-50-29-44-11-2-5-20-59(44)68(65(50)53)62(47)38-41)36-57(35-55)42-24-27-48-33-54-18-9-15-51-30-45-12-3-6-21-60(45)69(66(51)54)63(48)39-42/h1-27,34-39H,28-33H2
InChIKeyMOBIIAISRLYZSN-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.52
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

ethane;spiro[1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]
CID 165031628
ethane;spiro[1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]
CID 164956108
1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102347214
12-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681185
11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681186
11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174066974
5-N,5-N,17-N,17-N-tetraphenyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 174098122
1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
CID 174139020
11-(9H-fluoren-9-yl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174089723
16-aza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
CID 174112049
1,23-diaza-10,38-diboratridecacyclo[28.14.2.15,9.110,18.02,26.04,24.011,16.027,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2(26),3,5,7,9(48),11,13,15,18(47),19,21,24,27(45),28,30(46),32,34,36,39,41,43-henicosaene
CID 174139025
2-[3-(3-pyridin-2-yl-10H-benzo[b][1]benzoborinin-5-yl)phenoxy]pyridine
CID 158047489

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 167707338) is 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Cc1cccc3c1B2c1cc(-c2cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)cc(-c4ccc5c(c4)B4c6ccccc6Cc6cccc(c64)C5)c2)ccc1C3.
What is the InChIKey of 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is MOBIIAISRLYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45B3/c1-4-19-58-43(10-1)28-49-13-7-16-52-31-46-25-22-40(37-61(46)67(58)64(49)52)55-34-56(41-23-26-47-32-53-17-8-14-50-29-44-11-2-5-20-59(44)68(65(50)53)62(47)38-41)36-57(35-55)42-24-27-48-33-54-18-9-15-51-30-45-12-3-6-21-60(45)69(66(51)54)63(48)39-42/h1-27,34-39H,28-33H2.
What are the key properties of 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 870.52 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 167707338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).