2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine

C196H126N6O2S4 — CID 159780188

About 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine

2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine (PubChem CID 159780188) has the molecular formula C196H126N6O2S4 and a molecular weight of 2725.47 g/mol. Its IUPAC name is 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine.

Molecular Properties

• Compound Name: 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine
• PubChem CID: 159780188
• Molecular Formula: C196H126N6O2S4
• Molecular Weight: 2725.47 g/mol
• Exact Mass: 2722.88
• IUPAC Name: 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine
• SMILES: CC1(C)c2cc3c(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c21)Oc1ccccc1C31c2ccccc2-c2ccccc21.CC1(C)c2cc3c(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c21)Sc1ccccc1C31c2ccccc2-c2ccccc21.c1ccc(-c2cc(-c3ccc4sc5cc6c(cc5c4c3)Oc3ccccc3C63c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4sc5cc6c(cc5c4c3)Sc3ccccc3C63c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H35NO.C51H35NS.C47H28N2OS.C47H28N2S2/c2*1-50(2)43-31-44-48(53-47-27-14-13-26-42(47)51(44)40-24-11-9-20-35(40)36-21-10-12-25-41(36)51)30-39(43)37-22-15-23-38(49(37)50)46-29-34(32-16-5-3-6-17-32)28-45(52-46)33-18-7-4-8-19-33;1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-44-34(25-31)35-26-43-39(27-45(35)51-44)47(38-21-11-12-22-42(38)50-43)36-19-9-7-17-32(36)33-18-8-10-20-37(33)47;1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-42-34(25-31)35-26-45-39(27-44(35)50-42)47(38-21-11-12-22-43(38)51-45)36-19-9-7-17-32(36)33-18-8-10-20-37(33)47/h2*3-31H,1-2H3;2*1-28H
• InChIKey: NHGIRJDGKQLJAA-UHFFFAOYSA-N
• XLogP: 51.06
• TPSA: 95.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.47
LogP ≤ 5	51.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine?

The IUPAC name of 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine (CID 159780188) is 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine.

What is the SMILES notation for 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine?

The canonical SMILES for 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine is CC1(C)c2cc3c(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c21)Oc1ccccc1C31c2ccccc2-c2ccccc21.CC1(C)c2cc3c(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c21)Sc1ccccc1C31c2ccccc2-c2ccccc21.c1ccc(-c2cc(-c3ccc4sc5cc6c(cc5c4c3)Oc3ccccc3C63c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4sc5cc6c(cc5c4c3)Sc3ccccc3C63c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine?

The InChIKey is NHGIRJDGKQLJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NO.C51H35NS.C47H28N2OS.C47H28N2S2/c2*1-50(2)43-31-44-48(53-47-27-14-13-26-42(47)51(44)40-24-11-9-20-35(40)36-21-10-12-25-41(36)51)30-39(43)37-22-15-23-38(49(37)50)46-29-34(32-16-5-3-6-17-32)28-45(52-46)33-18-7-4-8-19-33;1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-44-34(25-31)35-26-43-39(27-45(35)51-44)47(38-21-11-12-22-42(38)50-43)36-19-9-7-17-32(36)33-18-8-10-20-37(33)47;1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-42-34(25-31)35-26-45-39(27-44(35)50-42)47(38-21-11-12-22-43(38)51-45)36-19-9-7-17-32(36)33-18-8-10-20-37(33)47/h2*3-31H,1-2H3;2*1-28H.

What are the key properties of 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine?

2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine has a molecular weight of 2725.47 g/mol, XLogP of 51.06, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2-(10,10-dimethylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-8-yl)-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine;2,4-diphenyl-6-spiro[21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,9'-fluorene]-6-ylpyrimidine is sourced from PubChem (CID 159780188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).