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

C90H72N2O2S2 — CID 162698561

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,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 (PubChem CID 162698561) has the molecular formula C90H72N2O2S2 and a molecular weight of 1277.71 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.

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
• PubChem CID: 162698561
• Molecular Formula: C90H72N2O2S2
• Molecular Weight: 1277.71 g/mol
• Exact Mass: 1276.50
• 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
• SMILES: 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
• InChI: InChI=1S/C90H72N2O2S2/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/h7-40,46-53,58-59H,41-45H2,1-6H3
• InChIKey: XCTYNASBADCZNC-UHFFFAOYSA-N
• XLogP: 26.81
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.71
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

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 (CID 162698561) 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.

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?

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 is 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.

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?

The InChIKey is XCTYNASBADCZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72N2O2S2/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/h7-40,46-53,58-59H,41-45H2,1-6H3.

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,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 has a molecular weight of 1277.71 g/mol, XLogP of 26.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162698561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).