(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]

C62H57BN2 — CID 171720619

IUPAC(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC1(C)[C@]1(C2)c2ccccc2-c2c1ccc1c2N(c2ccccc2)c2cccc3c2B1c1ccccc1N3c1ccc2c(c1)-c1ccccc1[C@@]21C[C@H]2CCC1(C)C2(C)C
InChIInChI=1S/C62H57BN2/c1-57(2)38-31-33-59(57,5)61(36-38)45-21-12-10-19-42(45)44-35-41(27-28-47(44)61)64-51-24-15-14-23-49(51)63-50-30-29-48-54(56(50)65(40-17-8-7-9-18-40)53-26-16-25-52(64)55(53)63)43-20-11-13-22-46(43)62(48)37-39-32-34-60(62,6)58(39,3)4/h7-30,35,38-39H,31-34,36-37H2,1-6H3/t38-,39?,59?,60?,61+,62-/m1/s1
InChIKeyXQIIUQFEQDPPNP-XEXYMEIXSA-N
MW840.96 g/mol
LogP13.99
Rot. Bonds2

About (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]

(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720619) has the molecular formula C62H57BN2 and a molecular weight of 840.96 g/mol. Its IUPAC name is (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]
PubChem CID171720619
Molecular FormulaC62H57BN2
Molecular Weight840.96 g/mol
Exact Mass840.46
IUPAC Name(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC1(C)[C@]1(C2)c2ccccc2-c2c1ccc1c2N(c2ccccc2)c2cccc3c2B1c1ccccc1N3c1ccc2c(c1)-c1ccccc1[C@@]21C[C@H]2CCC1(C)C2(C)C
InChIInChI=1S/C62H57BN2/c1-57(2)38-31-33-59(57,5)61(36-38)45-21-12-10-19-42(45)44-35-41(27-28-47(44)61)64-51-24-15-14-23-49(51)63-50-30-29-48-54(56(50)65(40-17-8-7-9-18-40)53-26-16-25-52(64)55(53)63)43-20-11-13-22-46(43)62(48)37-39-32-34-60(62,6)58(39,3)4/h7-30,35,38-39H,31-34,36-37H2,1-6H3/t38-,39?,59?,60?,61+,62-/m1/s1
InChIKeyXQIIUQFEQDPPNP-XEXYMEIXSA-N
XLogP13.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] with MolForge

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Related Compounds

CID 171720747
CID 171720747
(10S)-1',7',7'-trimethyl-15-phenyl-21-[(1S,2S)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl]spiro[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(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720608
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
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
8-phenyl-14-spiro[cyclohexane-1,9'-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 171720560
(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[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(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720520
18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 171579279
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
(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
(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]
CID 171720695
(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
CID 171720478
CID 171720478

Frequently Asked Questions

What is the IUPAC name of (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] (CID 171720619) is (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] is CC1(C)C2CCC1(C)[C@]1(C2)c2ccccc2-c2c1ccc1c2N(c2ccccc2)c2cccc3c2B1c1ccccc1N3c1ccc2c(c1)-c1ccccc1[C@@]21C[C@H]2CCC1(C)C2(C)C.
What is the InChIKey of (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]?
The InChIKey is XQIIUQFEQDPPNP-XEXYMEIXSA-N. The full InChI is InChI=1S/C62H57BN2/c1-57(2)38-31-33-59(57,5)61(36-38)45-21-12-10-19-42(45)44-35-41(27-28-47(44)61)64-51-24-15-14-23-49(51)63-50-30-29-48-54(56(50)65(40-17-8-7-9-18-40)53-26-16-25-52(64)55(53)63)43-20-11-13-22-46(43)62(48)37-39-32-34-60(62,6)58(39,3)4/h7-30,35,38-39H,31-34,36-37H2,1-6H3/t38-,39?,59?,60?,61+,62-/m1/s1.
What are the key properties of (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane]?
(6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] has a molecular weight of 840.96 g/mol, XLogP of 13.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1',7',7'-trimethyl-15-phenyl-21-[(2S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22,24,26-dodecaene-6,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).