benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane

C181H154Br2N20O6 — CID 158548345

About benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane

benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane (PubChem CID 158548345) has the molecular formula C181H154Br2N20O6 and a molecular weight of 2865.16 g/mol. Its IUPAC name is benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane.

Molecular Properties

• Compound Name: benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane
• PubChem CID: 158548345
• Molecular Formula: C181H154Br2N20O6
• Molecular Weight: 2865.16 g/mol
• Exact Mass: 2861.07
• IUPAC Name: benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane
• SMILES: C.C.C.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4cc(Br)ccc4-c4ccc(Br)cc43)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4ccccc4-c4ccccc43)o2)cc1.c1ccc(Cc2ccccc2)cc1
• InChI: InChI=1S/C71H56N8O2.C47H36Br2N6O2.C47H38N6O2.C13H12.3CH4/c1-69(2,3)47-31-27-45(28-32-47)65-74-76-67(80-65)61-41-39-57-63(72-61)64-58(40-42-62(73-64)68-77-75-66(81-68)46-29-33-48(34-30-46)70(4,5)6)71(57)59-43-53(78(49-19-11-7-12-20-49)50-21-13-8-14-22-50)35-37-55(59)56-38-36-54(44-60(56)71)79(51-23-15-9-16-24-51)52-25-17-10-18-26-52;1-45(2,3)27-11-7-25(8-12-27)41-52-54-43(56-41)37-21-19-33-39(50-37)40-34(47(33)35-23-29(48)15-17-31(35)32-18-16-30(49)24-36(32)47)20-22-38(51-40)44-55-53-42(57-44)26-9-13-28(14-10-26)46(4,5)6;1-45(2,3)29-19-15-27(16-20-29)41-50-52-43(54-41)37-25-23-35-39(48-37)40-36(47(35)33-13-9-7-11-31(33)32-12-8-10-14-34(32)47)24-26-38(49-40)44-53-51-42(55-44)28-17-21-30(22-18-28)46(4,5)6;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h7-44H,1-6H3;7-24H,1-6H3;7-26H,1-6H3;1-10H,11H2;3*1H4
• InChIKey: HPKHHXDNVXHBKC-UHFFFAOYSA-N
• XLogP: 46.20
• TPSA: 317.34 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2865.16
LogP ≤ 5	46.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane?

The IUPAC name of benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane (CID 158548345) is benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane.

What is the SMILES notation for benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane?

The canonical SMILES for benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane is C.C.C.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4cc(Br)ccc4-c4ccc(Br)cc43)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(n3)-c3nc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)ccc3C43c4ccccc4-c4ccccc43)o2)cc1.c1ccc(Cc2ccccc2)cc1.

What is the InChIKey of benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane?

The InChIKey is HPKHHXDNVXHBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56N8O2.C47H36Br2N6O2.C47H38N6O2.C13H12.3CH4/c1-69(2,3)47-31-27-45(28-32-47)65-74-76-67(80-65)61-41-39-57-63(72-61)64-58(40-42-62(73-64)68-77-75-66(81-68)46-29-33-48(34-30-46)70(4,5)6)71(57)59-43-53(78(49-19-11-7-12-20-49)50-21-13-8-14-22-50)35-37-55(59)56-38-36-54(44-60(56)71)79(51-23-15-9-16-24-51)52-25-17-10-18-26-52;1-45(2,3)27-11-7-25(8-12-27)41-52-54-43(56-41)37-21-19-33-39(50-37)40-34(47(33)35-23-29(48)15-17-31(35)32-18-16-30(49)24-36(32)47)20-22-38(51-40)44-55-53-42(57-44)26-9-13-28(14-10-26)46(4,5)6;1-45(2,3)29-19-15-27(16-20-29)41-50-52-43(54-41)37-25-23-35-39(48-37)40-36(47(35)33-13-9-7-11-31(33)32-12-8-10-14-34(32)47)24-26-38(49-40)44-53-51-42(55-44)28-17-21-30(22-18-28)46(4,5)6;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h7-44H,1-6H3;7-24H,1-6H3;7-26H,1-6H3;1-10H,11H2;3*1H4.

What are the key properties of benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane?

benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane has a molecular weight of 2865.16 g/mol, XLogP of 46.20, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzylbenzene;4,12-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-2',7'-diamine;2-(4-tert-butylphenyl)-5-[12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-[2',7'-dibromo-12-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]-4-yl]-1,3,4-oxadiazole;methane is sourced from PubChem (CID 158548345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).