CID 171720691

C56H45BN2 — CID 171720691

IUPAC—
SMILESc1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5)c5cccc2c53)C2(c3ccccc3-6)C3CCC2CC3)-c2ccccc2C42C3CCC2CC3)cc1
InChIInChI=1S/C56H45BN2/c1-3-12-38(13-4-1)58-50-20-11-21-51-54(50)57(48-30-42-40-16-7-9-18-44(40)55(46(42)32-52(48)58)34-22-23-35(55)25-24-34)49-31-43-41-17-8-10-19-45(41)56(36-26-27-37(56)29-28-36)47(43)33-53(49)59(51)39-14-5-2-6-15-39/h1-21,30-37H,22-29H2
InChIKeyWQWOBXBKRYNCHF-UHFFFAOYSA-N
MW756.80 g/mol
LogP11.94
Rot. Bonds2

About CID 171720691

CID 171720691 (PubChem CID 171720691) has the molecular formula C56H45BN2 and a molecular weight of 756.80 g/mol.

Molecular Properties

Compound NameCID 171720691
PubChem CID171720691
Molecular FormulaC56H45BN2
Molecular Weight756.80 g/mol
Exact Mass756.37
IUPAC Name—
SMILESc1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5)c5cccc2c53)C2(c3ccccc3-6)C3CCC2CC3)-c2ccccc2C42C3CCC2CC3)cc1
InChIInChI=1S/C56H45BN2/c1-3-12-38(13-4-1)58-50-20-11-21-51-54(50)57(48-30-42-40-16-7-9-18-44(40)55(46(42)32-52(48)58)34-22-23-35(55)25-24-34)49-31-43-41-17-8-10-19-45(41)56(36-26-27-37(56)29-28-36)47(43)33-53(49)59(51)39-14-5-2-6-15-39/h1-21,30-37H,22-29H2
InChIKeyWQWOBXBKRYNCHF-UHFFFAOYSA-N
XLogP11.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.80
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,14-di(spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720423
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720517
8-phenyl-14-spiro[adamantane-2,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171579464
8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171720752
(1'S,4'R,11S)-21-phenyl-15-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720734
37-phenyl-2-spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-ylspiro[2,23,37-triaza-16,30-diboraundecacyclo[36.3.1.03,15.05,13.07,12.016,41.017,22.023,40.024,29.030,39.031,36]dotetraconta-1(41),3,5(13),7,9,11,14,17,19,21,24,26,28,31,33,35,38(42),39-octadecaene-6,2'-adamantane]
CID 171745177
(1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720468
(10S)-21-phenyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720367
8-phenyl-14-[(1S,2R,4R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720570
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
CID 171720664
CID 176862589
CID 176862589

Frequently Asked Questions

What is the IUPAC name of CID 171720691?
The IUPAC name of CID 171720691 (CID 171720691) is not available.
What is the SMILES notation for CID 171720691?
The canonical SMILES for CID 171720691 is c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5)c5cccc2c53)C2(c3ccccc3-6)C3CCC2CC3)-c2ccccc2C42C3CCC2CC3)cc1.
What is the InChIKey of CID 171720691?
The InChIKey is WQWOBXBKRYNCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2/c1-3-12-38(13-4-1)58-50-20-11-21-51-54(50)57(48-30-42-40-16-7-9-18-44(40)55(46(42)32-52(48)58)34-22-23-35(55)25-24-34)49-31-43-41-17-8-10-19-45(41)56(36-26-27-37(56)29-28-36)47(43)33-53(49)59(51)39-14-5-2-6-15-39/h1-21,30-37H,22-29H2.
What are the key properties of CID 171720691?
CID 171720691 has a molecular weight of 756.80 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171720691 is sourced from PubChem (CID 171720691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).