12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one

C158H86N6O4S2 — CID 159443074

About 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one

12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one (PubChem CID 159443074) has the molecular formula C158H86N6O4S2 and a molecular weight of 2196.60 g/mol. Its IUPAC name is 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one.

Molecular Properties

• Compound Name: 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one
• PubChem CID: 159443074
• Molecular Formula: C158H86N6O4S2
• Molecular Weight: 2196.60 g/mol
• Exact Mass: 2194.62
• IUPAC Name: 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one
• SMILES: O=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.O=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccsc2-c2sccc21.O=c1c2ccccc2c2cncc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.O=c1c2ccncc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
• InChI: InChI=1S/C50H29NO.2C37H20N2O.C34H17NOS2/c52-49-36-22-8-7-19-33(36)39-27-32(30-15-3-1-4-16-30)28-40-41-29-38(31-17-5-2-6-18-31)46-45(48(41)51(49)47(39)40)37-23-11-14-26-44(37)50(46)42-24-12-9-20-34(42)35-21-10-13-25-43(35)50;40-36-26-18-19-38-20-28(26)24-12-7-11-23-25-16-17-32-33(35(25)39(36)34(23)24)27-10-3-6-15-31(27)37(32)29-13-4-1-8-21(29)22-9-2-5-14-30(22)37;40-36-25-12-2-1-9-21(25)27-19-38-20-28-24-17-18-32-33(35(24)39(36)34(27)28)26-13-5-8-16-31(26)37(32)29-14-6-3-10-22(29)23-11-4-7-15-30(23)37;36-33-22-7-2-1-6-18(22)19-9-5-10-20-21-12-13-25-28(30(21)35(33)29(19)20)23-8-3-4-11-24(23)34(25)26-14-16-37-31(26)32-27(34)15-17-38-32/h1-29H;2*1-20H;1-17H
• InChIKey: LSKLSSZFJNLJTN-UHFFFAOYSA-N
• XLogP: 36.41
• TPSA: 111.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.60
LogP ≤ 5	36.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one?

The IUPAC name of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one (CID 159443074) is 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one.

What is the SMILES notation for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one?

The canonical SMILES for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one is O=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.O=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccsc2-c2sccc21.O=c1c2ccccc2c2cncc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.O=c1c2ccncc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.

What is the InChIKey of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one?

The InChIKey is LSKLSSZFJNLJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO.2C37H20N2O.C34H17NOS2/c52-49-36-22-8-7-19-33(36)39-27-32(30-15-3-1-4-16-30)28-40-41-29-38(31-17-5-2-6-18-31)46-45(48(41)51(49)47(39)40)37-23-11-14-26-44(37)50(46)42-24-12-9-20-34(42)35-21-10-13-25-43(35)50;40-36-26-18-19-38-20-28(26)24-12-7-11-23-25-16-17-32-33(35(25)39(36)34(23)24)27-10-3-6-15-31(27)37(32)29-13-4-1-8-21(29)22-9-2-5-14-30(22)37;40-36-25-12-2-1-9-21(25)27-19-38-20-28-24-17-18-32-33(35(24)39(36)34(27)28)26-13-5-8-16-31(26)37(32)29-14-6-3-10-22(29)23-11-4-7-15-30(23)37;36-33-22-7-2-1-6-18(22)19-9-5-10-20-21-12-13-25-28(30(21)35(33)29(19)20)23-8-3-4-11-24(23)34(25)26-14-16-37-31(26)32-27(34)15-17-38-32/h1-29H;2*1-20H;1-17H.

What are the key properties of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one?

12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one has a molecular weight of 2196.60 g/mol, XLogP of 36.41, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one is sourced from PubChem (CID 159443074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).