5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]

C100H68N6 — CID 163717032

About 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]

5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] (PubChem CID 163717032) has the molecular formula C100H68N6 and a molecular weight of 1353.69 g/mol. Its IUPAC name is 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene].

Molecular Properties

• Compound Name: 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
• PubChem CID: 163717032
• Molecular Formula: C100H68N6
• Molecular Weight: 1353.69 g/mol
• Exact Mass: 1352.55
• IUPAC Name: 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccc(-c5ccccc5-c5cc(-c6ccccc6)nc(-c6cccc7c6C(C)(C)c6ccccc6C76c7ccccc7-n7c8ccccc8c8cccc6c87)n5)cc4c4cccc2c43)c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c21
• InChI: InChI=1S/C100H68N6/c1-97(2)73-43-17-19-45-75(73)99(79-49-28-41-70(91(79)97)86-60-83(61-30-8-5-9-31-61)101-95(103-86)63-34-12-7-13-35-63)78-48-22-25-55-90(78)106-88-57-56-64(58-72(88)69-40-27-52-82(99)94(69)106)65-36-14-15-37-66(65)85-59-84(62-32-10-6-11-33-62)102-96(104-85)71-42-29-50-80-92(71)98(3,4)74-44-18-20-46-76(74)100(80)77-47-21-24-54-89(77)105-87-53-23-16-38-67(87)68-39-26-51-81(100)93(68)105/h5-60H,1-4H3
• InChIKey: KOGKRBCCCORWTI-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.69
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The IUPAC name of 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] (CID 163717032) is 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene].

What is the SMILES notation for 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The canonical SMILES for 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccc(-c5ccccc5-c5cc(-c6ccccc6)nc(-c6cccc7c6C(C)(C)c6ccccc6C76c7ccccc7-n7c8ccccc8c8cccc6c87)n5)cc4c4cccc2c43)c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c21.

What is the InChIKey of 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

The InChIKey is KOGKRBCCCORWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H68N6/c1-97(2)73-43-17-19-45-75(73)99(79-49-28-41-70(91(79)97)86-60-83(61-30-8-5-9-31-61)101-95(103-86)63-34-12-7-13-35-63)78-48-22-25-55-90(78)106-88-57-56-64(58-72(88)69-40-27-52-82(99)94(69)106)65-36-14-15-37-66(65)85-59-84(62-32-10-6-11-33-62)102-96(104-85)71-42-29-50-80-92(71)98(3,4)74-44-18-20-46-76(74)100(80)77-47-21-24-54-89(77)105-87-53-23-16-38-67(87)68-39-26-51-81(100)93(68)105/h5-60H,1-4H3.

What are the key properties of 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]?

5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] has a molecular weight of 1353.69 g/mol, XLogP of 23.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-1'-yl)-6-phenylpyrimidin-4-yl]phenyl]-1'-(2,6-diphenylpyrimidin-4-yl)-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene] is sourced from PubChem (CID 163717032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).