10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine

C246H210N6O3 — CID 163499366

About 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine

10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine (PubChem CID 163499366) has the molecular formula C246H210N6O3 and a molecular weight of 3318.55 g/mol. Its IUPAC name is 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine.

Molecular Properties

• Compound Name: 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
• PubChem CID: 163499366
• Molecular Formula: C246H210N6O3
• Molecular Weight: 3318.55 g/mol
• Exact Mass: 3315.77
• IUPAC Name: 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2ccc3c(c2)C2(c4cc5cc(N(c6ccc(-c7cccc(-c8ccccc8)c7)cc6)c6ccc(C(C)(C)C)cc6)ccc5cc4O3)C3CC4CC(C3)CC2C4)cc1.[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3cc4c(c5ccccc35)Oc3c(cc(N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)c5ccccc35)C43C4CC5CC(C4)CC3C5)c2)c([2H])c1[2H].c1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c(cc4c3)C3(c4cc6cc(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc6cc4O5)C4CC5CC(C4)CC3C5)c2)cc1
• InChI: InChI=1S/C98H84N2O.C82H74N2O.C66H52N2O/c1-96(2,3)78-43-35-70(36-44-78)72-39-47-82(48-40-72)99(84-58-74(66-23-11-7-12-24-66)56-75(59-84)67-25-13-8-14-26-67)92-62-90-94(88-33-21-19-31-86(88)92)101-95-89-34-22-20-32-87(89)93(63-91(95)98(90)80-52-64-51-65(54-80)55-81(98)53-64)100(83-49-41-73(42-50-83)71-37-45-79(46-38-71)97(4,5)6)85-60-76(68-27-15-9-16-28-68)57-77(61-85)69-29-17-10-18-30-69;1-80(2,3)66-28-37-72(38-29-66)83(70-32-23-58(24-33-70)62-21-13-19-60(48-62)56-15-9-7-10-16-56)74-36-27-64-52-79-76(51-65(64)50-74)82(68-44-54-43-55(46-68)47-69(82)45-54)77-53-75(41-42-78(77)85-79)84(73-39-30-67(31-40-73)81(4,5)6)71-34-25-59(26-35-71)63-22-14-20-61(49-63)57-17-11-8-12-18-57;1-5-15-46(16-6-1)48-19-13-25-58(36-48)67(56-21-9-3-10-22-56)60-29-27-50-42-64-62(40-52(50)38-60)66(54-32-44-31-45(34-54)35-55(66)33-44)63-41-53-39-61(30-28-51(53)43-65(63)69-64)68(57-23-11-4-12-24-57)59-26-14-20-49(37-59)47-17-7-2-8-18-47/h7-50,56-65,80-81H,51-55H2,1-6H3;7-42,48-55,68-69H,43-47H2,1-6H3;1-30,36-45,54-55H,31-35H2/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: CTKGLIROVPQADT-GPSZYTDKSA-N
• XLogP: 68.38
• TPSA: 47.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3318.55
LogP ≤ 5	68.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?

The IUPAC name of 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine (CID 163499366) is 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine.

What is the SMILES notation for 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?

The canonical SMILES for 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2ccc3c(c2)C2(c4cc5cc(N(c6ccc(-c7cccc(-c8ccccc8)c7)cc6)c6ccc(C(C)(C)C)cc6)ccc5cc4O3)C3CC4CC(C3)CC2C4)cc1.[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3cc4c(c5ccccc35)Oc3c(cc(N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)c5ccccc35)C43C4CC5CC(C4)CC3C5)c2)c([2H])c1[2H].c1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c(cc4c3)C3(c4cc6cc(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc6cc4O5)C4CC5CC(C4)CC3C5)c2)cc1.

What is the InChIKey of 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?

The InChIKey is CTKGLIROVPQADT-GPSZYTDKSA-N. The full InChI is InChI=1S/C98H84N2O.C82H74N2O.C66H52N2O/c1-96(2,3)78-43-35-70(36-44-78)72-39-47-82(48-40-72)99(84-58-74(66-23-11-7-12-24-66)56-75(59-84)67-25-13-8-14-26-67)92-62-90-94(88-33-21-19-31-86(88)92)101-95-89-34-22-20-32-87(89)93(63-91(95)98(90)80-52-64-51-65(54-80)55-81(98)53-64)100(83-49-41-73(42-50-83)71-37-45-79(46-38-71)97(4,5)6)85-60-76(68-27-15-9-16-28-68)57-77(61-85)69-29-17-10-18-30-69;1-80(2,3)66-28-37-72(38-29-66)83(70-32-23-58(24-33-70)62-21-13-19-60(48-62)56-15-9-7-10-16-56)74-36-27-64-52-79-76(51-65(64)50-74)82(68-44-54-43-55(46-68)47-69(82)45-54)77-53-75(41-42-78(77)85-79)84(73-39-30-67(31-40-73)81(4,5)6)71-34-25-59(26-35-71)63-22-14-20-61(49-63)57-17-11-8-12-18-57;1-5-15-46(16-6-1)48-19-13-25-58(36-48)67(56-21-9-3-10-22-56)60-29-27-50-42-64-62(40-52(50)38-60)66(54-32-44-31-45(34-54)35-55(66)33-44)63-41-53-39-61(30-28-51(53)43-65(63)69-64)68(57-23-11-4-12-24-57)59-26-14-20-49(37-59)47-17-7-2-8-18-47/h7-50,56-65,80-81H,51-55H2,1-6H3;7-42,48-55,68-69H,43-47H2,1-6H3;1-30,36-45,54-55H,31-35H2/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D;;.

What are the key properties of 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?

10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine has a molecular weight of 3318.55 g/mol, XLogP of 68.38, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine is sourced from PubChem (CID 163499366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).