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

C43H33BN2 — CID 171720570

IUPAC8-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
SMILESc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4[C@]54C[C@@H]5CC[C@H]4C5)c4cccc2c43)cc1
InChIInChI=1S/C43H33BN2/c1-2-11-30(12-3-1)45-38-17-8-6-15-36(38)44-37-16-7-9-18-39(37)46(41-20-10-19-40(45)42(41)44)31-23-24-35-33(26-31)32-13-4-5-14-34(32)43(35)27-28-21-22-29(43)25-28/h1-20,23-24,26,28-29H,21-22,25,27H2/t28-,29+,43-/m1/s1
InChIKeyDTLFWXRCNKOTBH-CXXANDDSSA-N
MW588.56 g/mol
LogP8.86
Rot. Bonds2

About 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

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 (PubChem CID 171720570) has the molecular formula C43H33BN2 and a molecular weight of 588.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID171720570
Molecular FormulaC43H33BN2
Molecular Weight588.56 g/mol
Exact Mass588.27
IUPAC Name8-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
SMILESc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4[C@]54C[C@@H]5CC[C@H]4C5)c4cccc2c43)cc1
InChIInChI=1S/C43H33BN2/c1-2-11-30(12-3-1)45-38-17-8-6-15-36(38)44-37-16-7-9-18-39(37)46(41-20-10-19-40(45)42(41)44)31-23-24-35-33(26-31)32-13-4-5-14-34(32)43(35)27-28-21-22-29(43)25-28/h1-20,23-24,26,28-29H,21-22,25,27H2/t28-,29+,43-/m1/s1
InChIKeyDTLFWXRCNKOTBH-CXXANDDSSA-N
XLogP8.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
(10S)-15,21-diphenylspiro[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 171720775
(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
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
CID 171720478
CID 171720478
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4[C@]54C[C@@H]5CC[C@H]4C5)c4cccc2c43)cc1.
What is the InChIKey of 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?
The InChIKey is DTLFWXRCNKOTBH-CXXANDDSSA-N. The full InChI is InChI=1S/C43H33BN2/c1-2-11-30(12-3-1)45-38-17-8-6-15-36(38)44-37-16-7-9-18-39(37)46(41-20-10-19-40(45)42(41)44)31-23-24-35-33(26-31)32-13-4-5-14-34(32)43(35)27-28-21-22-29(43)25-28/h1-20,23-24,26,28-29H,21-22,25,27H2/t28-,29+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.56 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171720570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).