(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]

C62H57BN2 — CID 171720608

About (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]

(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] (PubChem CID 171720608) has the molecular formula C62H57BN2 and a molecular weight of 840.96 g/mol. Its IUPAC name is (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].

Molecular Properties

• Compound Name: (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]
• PubChem CID: 171720608
• Molecular Formula: C62H57BN2
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.46
• IUPAC Name: (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]
• SMILES: CC1(C)C2CCC1(C)[C@@]1(C2)c2ccccc2-c2c1ccc1c2B2c3ccccc3N(c3cccc4c3-c3ccccc3[C@@]43CC4CC[C@@]3(C)C4(C)C)c3cccc(c32)N1c1ccccc1
• InChI: InChI=1S/C62H57BN2/c1-57(2)38-32-34-59(57,5)61(36-38)43-22-12-10-20-41(43)53-45(61)24-16-27-49(53)65-48-26-15-14-25-47(48)63-55-50(28-17-29-51(55)65)64(40-18-8-7-9-19-40)52-31-30-46-54(56(52)63)42-21-11-13-23-44(42)62(46)37-39-33-35-60(62,6)58(39,3)4/h7-31,38-39H,32-37H2,1-6H3/t38?,39?,59-,60?,61-,62-/m0/s1
• InChIKey: VVKROOLKPHSLAW-PJLJVIGLSA-N
• XLogP: 13.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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]?

The IUPAC name of (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) is (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].

What is the SMILES notation for (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]?

The canonical SMILES for (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] is CC1(C)C2CCC1(C)[C@@]1(C2)c2ccccc2-c2c1ccc1c2B2c3ccccc3N(c3cccc4c3-c3ccccc3[C@@]43CC4CC[C@@]3(C)C4(C)C)c3cccc(c32)N1c1ccccc1.

What is the InChIKey of (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]?

The InChIKey is VVKROOLKPHSLAW-PJLJVIGLSA-N. The full InChI is InChI=1S/C62H57BN2/c1-57(2)38-32-34-59(57,5)61(36-38)43-22-12-10-20-41(43)53-45(61)24-16-27-49(53)65-48-26-15-14-25-47(48)63-55-50(28-17-29-51(55)65)64(40-18-8-7-9-19-40)52-31-30-46-54(56(52)63)42-21-11-13-23-44(42)62(46)37-39-33-35-60(62,6)58(39,3)4/h7-31,38-39H,32-37H2,1-6H3/t38?,39?,59-,60?,61-,62-/m0/s1.

What are the key properties of (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]?

(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] 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 (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] is sourced from PubChem (CID 171720608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).