18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C189H122N6O3S3 — CID 159484484

About 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 159484484) has the molecular formula C189H122N6O3S3 and a molecular weight of 2621.29 g/mol. Its IUPAC name is 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 159484484
• Molecular Formula: C189H122N6O3S3
• Molecular Weight: 2621.29 g/mol
• Exact Mass: 2618.87
• IUPAC Name: 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6ccccc67)cc5sc43)cc21.c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6c(ccc7ccccc76)c5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C65H44N2OS.C64H40N2OS.C60H38N2OS/c1-65(2)56-28-14-11-24-48(56)49-35-32-44(39-57(49)65)66(42-20-7-4-8-21-42)43-33-36-53-55(38-43)47-23-9-10-26-51(47)62-54-37-34-45(40-61(54)69-64(53)62)67(58-29-15-12-22-46(58)41-18-5-3-6-19-41)59-30-17-27-52-50-25-13-16-31-60(50)68-63(52)59;1-3-16-41(17-4-1)50-22-11-13-27-58(50)66(59-28-15-26-54-52-24-12-14-29-60(52)67-63(54)59)47-34-37-56-61(40-47)68-64-55-36-33-46(39-57(55)51-23-9-10-25-53(51)62(56)64)65(44-19-5-2-6-20-44)45-32-35-49-43(38-45)31-30-42-18-7-8-21-48(42)49;1-3-17-40(18-4-1)46-22-11-13-27-54(46)62(55-28-15-26-50-48-24-12-14-29-56(48)63-59(50)55)45-33-35-52-57(38-45)64-60-51-34-32-44(37-53(51)47-23-9-10-25-49(47)58(52)60)61(42-20-5-2-6-21-42)43-31-30-39-16-7-8-19-41(39)36-43/h3-40H,1-2H3;1-40H;1-38H
• InChIKey: LXKJCISBQDVDBV-UHFFFAOYSA-N
• XLogP: 56.37
• TPSA: 58.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.29
LogP ≤ 5	56.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 159484484) is 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6ccccc67)cc5sc43)cc21.c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6c(ccc7ccccc76)c5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is LXKJCISBQDVDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2OS.C64H40N2OS.C60H38N2OS/c1-65(2)56-28-14-11-24-48(56)49-35-32-44(39-57(49)65)66(42-20-7-4-8-21-42)43-33-36-53-55(38-43)47-23-9-10-26-51(47)62-54-37-34-45(40-61(54)69-64(53)62)67(58-29-15-12-22-46(58)41-18-5-3-6-19-41)59-30-17-27-52-50-25-13-16-31-60(50)68-63(52)59;1-3-16-41(17-4-1)50-22-11-13-27-58(50)66(59-28-15-26-54-52-24-12-14-29-60(52)67-63(54)59)47-34-37-56-61(40-47)68-64-55-36-33-46(39-57(55)51-23-9-10-25-53(51)62(56)64)65(44-19-5-2-6-20-44)45-32-35-49-43(38-45)31-30-42-18-7-8-21-48(42)49;1-3-17-40(18-4-1)46-22-11-13-27-54(46)62(55-28-15-26-50-48-24-12-14-29-56(48)63-59(50)55)45-33-35-52-57(38-45)64-60-51-34-32-44(37-53(51)47-23-9-10-25-49(47)58(52)60)61(42-20-5-2-6-21-42)43-31-30-39-16-7-8-19-41(39)36-43/h3-40H,1-2H3;1-40H;1-38H.

What are the key properties of 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 2621.29 g/mol, XLogP of 56.37, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 159484484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).