9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

C258H170N8O6S4Si — CID 161382791

About 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (PubChem CID 161382791) has the molecular formula C258H170N8O6S4Si and a molecular weight of 3634.60 g/mol. Its IUPAC name is 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

Molecular Properties

• Compound Name: 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
• PubChem CID: 161382791
• Molecular Formula: C258H170N8O6S4Si
• Molecular Weight: 3634.60 g/mol
• Exact Mass: 3631.19
• IUPAC Name: 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
• SMILES: Cc1ccc(N(c2cc3c(sc4cc(N(c5ccc([Si](C)(C)C)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c43)c3ccccc23)c2cccc3c2oc2ccccc23)cc1.Cc1ccccc1N(c1cc2c(sc3cc(N(c4ccccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4ccccc4c32)c2ccccc12)c1cccc2c1oc1c(-c3ccccc3)cccc12.c1ccc(-c2cccc3c2oc2c(N(c4ccccc4)c4cc5c(sc6cc(N(c7ccccc7)c7cccc8c7oc7c(-c9ccccc9)cccc78)c7ccccc7c65)c5ccccc45)cccc23)cc1.c1ccc(N(c2cc3ccccc3c3ccccc23)c2cc3c(sc4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c43)c3ccccc23)cc1
• InChI: InChI=1S/C70H46N2O2S.C68H42N2O2S.C60H44N2O2SSi.C60H38N2S/c1-43-21-9-15-37-58(43)71(60-39-19-35-54-52-33-17-31-47(66(52)73-68(54)60)45-23-5-3-6-24-45)62-41-57-65-51-29-13-11-27-49(51)63(42-64(65)75-70(57)56-30-14-12-28-50(56)62)72(59-38-16-10-22-44(59)2)61-40-20-36-55-53-34-18-32-48(67(53)74-69(55)61)46-25-7-4-8-26-46;1-5-21-43(22-6-1)47-33-17-35-52-54-37-19-39-58(66(54)71-64(47)52)69(45-25-9-3-10-26-45)60-41-57-63-51-31-15-13-29-49(51)61(42-62(63)73-68(57)56-32-16-14-30-50(56)60)70(46-27-11-4-12-28-46)59-40-20-38-55-53-36-18-34-48(65(53)72-67(55)59)44-23-7-2-8-24-44;1-37-27-29-38(30-28-37)61(50-23-13-21-46-43-17-9-11-25-54(43)63-58(46)50)52-35-49-57-45-19-7-5-15-41(45)53(36-56(57)65-60(49)48-20-8-6-16-42(48)52)62(39-31-33-40(34-32-39)66(2,3)4)51-24-14-22-47-44-18-10-12-26-55(44)64-59(47)51;1-3-21-41(22-4-1)61(54-35-39-19-7-9-25-43(39)45-27-11-13-29-47(45)54)56-37-53-59-51-33-17-15-31-49(51)57(38-58(59)63-60(53)52-34-18-16-32-50(52)56)62(42-23-5-2-6-24-42)55-36-40-20-8-10-26-44(40)46-28-12-14-30-48(46)55/h3-42H,1-2H3;1-42H;5-36H,1-4H3;1-38H
• InChIKey: VRYAXQOMNCPBCW-UHFFFAOYSA-N
• XLogP: 77.35
• TPSA: 104.76 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3634.60
LogP ≤ 5	77.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The IUPAC name of 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (CID 161382791) is 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

What is the SMILES notation for 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The canonical SMILES for 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is Cc1ccc(N(c2cc3c(sc4cc(N(c5ccc([Si](C)(C)C)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c43)c3ccccc23)c2cccc3c2oc2ccccc23)cc1.Cc1ccccc1N(c1cc2c(sc3cc(N(c4ccccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4ccccc4c32)c2ccccc12)c1cccc2c1oc1c(-c3ccccc3)cccc12.c1ccc(-c2cccc3c2oc2c(N(c4ccccc4)c4cc5c(sc6cc(N(c7ccccc7)c7cccc8c7oc7c(-c9ccccc9)cccc78)c7ccccc7c65)c5ccccc45)cccc23)cc1.c1ccc(N(c2cc3ccccc3c3ccccc23)c2cc3c(sc4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c43)c3ccccc23)cc1.

What is the InChIKey of 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The InChIKey is VRYAXQOMNCPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N2O2S.C68H42N2O2S.C60H44N2O2SSi.C60H38N2S/c1-43-21-9-15-37-58(43)71(60-39-19-35-54-52-33-17-31-47(66(52)73-68(54)60)45-23-5-3-6-24-45)62-41-57-65-51-29-13-11-27-49(51)63(42-64(65)75-70(57)56-30-14-12-28-50(56)62)72(59-38-16-10-22-44(59)2)61-40-20-36-55-53-34-18-32-48(67(53)74-69(55)61)46-25-7-4-8-26-46;1-5-21-43(22-6-1)47-33-17-35-52-54-37-19-39-58(66(54)71-64(47)52)69(45-25-9-3-10-26-45)60-41-57-63-51-31-15-13-29-49(51)61(42-62(63)73-68(57)56-32-16-14-30-50(56)60)70(46-27-11-4-12-28-46)59-40-20-38-55-53-36-18-34-48(65(53)72-67(55)59)44-23-7-2-8-24-44;1-37-27-29-38(30-28-37)61(50-23-13-21-46-43-17-9-11-25-54(43)63-58(46)50)52-35-49-57-45-19-7-5-15-41(45)53(36-56(57)65-60(49)48-20-8-6-16-42(48)52)62(39-31-33-40(34-32-39)66(2,3)4)51-24-14-22-47-44-18-10-12-26-55(44)64-59(47)51;1-3-21-41(22-4-1)61(54-35-39-19-7-9-25-43(39)45-27-11-13-29-47(45)54)56-37-53-59-51-33-17-15-31-49(51)57(38-58(59)63-60(53)52-34-18-16-32-50(52)56)62(42-23-5-2-6-24-42)55-36-40-20-8-10-26-44(40)46-28-12-14-30-48(46)55/h3-42H,1-2H3;1-42H;5-36H,1-4H3;1-38H.

What are the key properties of 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine has a molecular weight of 3634.60 g/mol, XLogP of 77.35, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,20-N-bis(2-methylphenyl)-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(dibenzofuran-4-yl)-20-N-(4-methylphenyl)-9-N-(4-trimethylsilylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-di(phenanthren-9-yl)-9-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-diphenyl-9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is sourced from PubChem (CID 161382791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).