12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine

C240H204N6O4S6 — CID 163689670

About 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine

12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine (PubChem CID 163689670) has the molecular formula C240H204N6O4S6 and a molecular weight of 3428.71 g/mol. Its IUPAC name is 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine.

Molecular Properties

• Compound Name: 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine
• PubChem CID: 163689670
• Molecular Formula: C240H204N6O4S6
• Molecular Weight: 3428.71 g/mol
• Exact Mass: 3425.43
• IUPAC Name: 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine
• SMILES: CC(C)(C)c1cccc(N(c2ccc3oc4ccccc4c3c2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4cccc(C(C)(C)C)c4)c4ccc5oc6ccccc6c5c4)c4sc5ccccc5c24)C32C3CC4CC(C3)CC2C4)c1.CC(C)(C)c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)sc3cc5c(cc34)C3(c4cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6sc7ccccc7c6c4-5)C4CC5CC(C4)CC3C5)cccc12.Cc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3c(c2)sc2ccc4c(c23)C2(c3cc(N(c5ccc(C)cc5)c5ccc(C6CCCCC6)cc5)c5sc6ccccc6c5c3-4)C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C90H72N2O2S2.C78H64N2O2S2.C72H68N2S2/c1-88(2,3)71-34-17-30-64-66-32-19-36-75(85(66)93-83(64)71)91(60-27-15-25-56(46-60)54-21-9-7-10-22-54)62-39-40-63-69-49-73-70(50-80(69)95-79(63)48-62)81-74(90(73)58-42-52-41-53(44-58)45-59(90)43-52)51-77(87-82(81)68-29-13-14-38-78(68)96-87)92(61-28-16-26-57(47-61)55-23-11-8-12-24-55)76-37-20-33-67-65-31-18-35-72(89(4,5)6)84(65)94-86(67)76;1-76(2,3)46-17-15-19-50(38-46)79(52-29-31-66-58(40-52)54-21-7-11-25-64(54)81-66)62-42-60-72(70-56-23-9-13-27-68(56)83-74(62)70)73-61(78(60)48-34-44-33-45(36-48)37-49(78)35-44)43-63(75-71(73)57-24-10-14-28-69(57)84-75)80(51-20-16-18-47(39-51)77(4,5)6)53-30-32-67-59(41-53)55-22-8-12-26-65(55)82-67;1-44-17-25-54(26-18-44)73(55-29-21-50(22-30-55)48-11-5-3-6-12-48)58-33-34-60-66(42-58)75-65-36-35-61-67-62(72(70(61)68(60)65)52-38-46-37-47(40-52)41-53(72)39-46)43-63(71-69(67)59-15-9-10-16-64(59)76-71)74(56-27-19-45(2)20-28-56)57-31-23-51(24-32-57)49-13-7-4-8-14-49/h7-40,46-53,58-59H,41-45H2,1-6H3;7-32,38-45,48-49H,33-37H2,1-6H3;9-10,15-36,42-43,46-49,52-53H,3-8,11-14,37-41H2,1-2H3
• InChIKey: JRWRYJKEGKZCBI-UHFFFAOYSA-N
• XLogP: 72.09
• TPSA: 72.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3428.71
LogP ≤ 5	72.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine?

The IUPAC name of 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine (CID 163689670) is 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine.

What is the SMILES notation for 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine?

The canonical SMILES for 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine is CC(C)(C)c1cccc(N(c2ccc3oc4ccccc4c3c2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4cccc(C(C)(C)C)c4)c4ccc5oc6ccccc6c5c4)c4sc5ccccc5c24)C32C3CC4CC(C3)CC2C4)c1.CC(C)(C)c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)sc3cc5c(cc34)C3(c4cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6sc7ccccc7c6c4-5)C4CC5CC(C4)CC3C5)cccc12.Cc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3c(c2)sc2ccc4c(c23)C2(c3cc(N(c5ccc(C)cc5)c5ccc(C6CCCCC6)cc5)c5sc6ccccc6c5c3-4)C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine?

The InChIKey is JRWRYJKEGKZCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72N2O2S2.C78H64N2O2S2.C72H68N2S2/c1-88(2,3)71-34-17-30-64-66-32-19-36-75(85(66)93-83(64)71)91(60-27-15-25-56(46-60)54-21-9-7-10-22-54)62-39-40-63-69-49-73-70(50-80(69)95-79(63)48-62)81-74(90(73)58-42-52-41-53(44-58)45-59(90)43-52)51-77(87-82(81)68-29-13-14-38-78(68)96-87)92(61-28-16-26-57(47-61)55-23-11-8-12-24-55)76-37-20-33-67-65-31-18-35-72(89(4,5)6)84(65)94-86(67)76;1-76(2,3)46-17-15-19-50(38-46)79(52-29-31-66-58(40-52)54-21-7-11-25-64(54)81-66)62-42-60-72(70-56-23-9-13-27-68(56)83-74(62)70)73-61(78(60)48-34-44-33-45(36-48)37-49(78)35-44)43-63(75-71(73)57-24-10-14-28-69(57)84-75)80(51-20-16-18-47(39-51)77(4,5)6)53-30-32-67-59(41-53)55-22-8-12-26-65(55)82-67;1-44-17-25-54(26-18-44)73(55-29-21-50(22-30-55)48-11-5-3-6-12-48)58-33-34-60-66(42-58)75-65-36-35-61-67-62(72(70(61)68(60)65)52-38-46-37-47(40-52)41-53(72)39-46)43-63(71-69(67)59-15-9-10-16-64(59)76-71)74(56-27-19-45(2)20-28-56)57-31-23-51(24-32-57)49-13-7-4-8-14-49/h7-40,46-53,58-59H,41-45H2,1-6H3;7-32,38-45,48-49H,33-37H2,1-6H3;9-10,15-36,42-43,46-49,52-53H,3-8,11-14,37-41H2,1-2H3.

What are the key properties of 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine?

12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine has a molecular weight of 3428.71 g/mol, XLogP of 72.09, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine is sourced from PubChem (CID 163689670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).