6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C76H78N4O6 — CID 139754514

About 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139754514) has the molecular formula C76H78N4O6 and a molecular weight of 1143.48 g/mol. Its IUPAC name is 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139754514
• Molecular Formula: C76H78N4O6
• Molecular Weight: 1143.48 g/mol
• Exact Mass: 1142.59
• IUPAC Name: 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCN(c1ccc(C(C)(CC)c2ccc(N(CC)c3cc4c(cc3C)Oc3cc(N(C)C5CCCCC5)ccc3C43OC(=O)c4ccccc43)cc2)cc1)c1cc2c(cc1C)Oc1cc(N(C)C3CCCCC3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C76H78N4O6/c1-9-74(6,50-30-34-54(35-31-50)79(10-2)66-46-64-68(42-48(66)4)83-70-44-56(77(7)52-22-14-12-15-23-52)38-40-62(70)75(64)60-28-20-18-26-58(60)72(81)85-75)51-32-36-55(37-33-51)80(11-3)67-47-65-69(43-49(67)5)84-71-45-57(78(8)53-24-16-13-17-25-53)39-41-63(71)76(65)61-29-21-19-27-59(61)73(82)86-76/h18-21,26-47,52-53H,9-17,22-25H2,1-8H3
• InChIKey: BMLSCTZJJBNELG-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 84.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.48
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139754514) is 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc(C(C)(CC)c2ccc(N(CC)c3cc4c(cc3C)Oc3cc(N(C)C5CCCCC5)ccc3C43OC(=O)c4ccccc43)cc2)cc1)c1cc2c(cc1C)Oc1cc(N(C)C3CCCCC3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is BMLSCTZJJBNELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78N4O6/c1-9-74(6,50-30-34-54(35-31-50)79(10-2)66-46-64-68(42-48(66)4)83-70-44-56(77(7)52-22-14-12-15-23-52)38-40-62(70)75(64)60-28-20-18-26-58(60)72(81)85-75)51-32-36-55(37-33-51)80(11-3)67-47-65-69(43-49(67)5)84-71-45-57(78(8)53-24-16-13-17-25-53)39-41-63(71)76(65)61-29-21-19-27-59(61)73(82)86-76/h18-21,26-47,52-53H,9-17,22-25H2,1-8H3.

What are the key properties of 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 1143.48 g/mol, XLogP of 18.01, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139754514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).