5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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

C186H129FN6S3 — CID 159956742

About 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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

5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 159956742) has the molecular formula C186H129FN6S3 and a molecular weight of 2563.32 g/mol. Its IUPAC name is 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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: 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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: 159956742
• Molecular Formula: C186H129FN6S3
• Molecular Weight: 2563.32 g/mol
• Exact Mass: 2560.94
• IUPAC Name: 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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(c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)cc21.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc3sc21
• InChI: InChI=1S/C65H46N2S.C62H41FN2S.C59H42N2S/c1-65(2)58-31-17-14-29-52(58)53-37-34-47(41-59(53)65)67(61-33-19-16-27-50(61)44-22-8-4-9-23-44)46-35-38-55-57(40-46)51-28-12-13-30-54(51)63-56-39-36-48(42-62(56)68-64(55)63)66(45-24-10-5-11-25-45)60-32-18-15-26-49(60)43-20-6-3-7-21-43;63-57-39-45(42-20-6-1-7-21-42)38-55(44-24-10-3-11-25-44)61(57)65(47-28-14-5-15-29-47)48-34-36-53-56(40-48)51-31-16-17-32-52(51)60-54-37-35-49(41-59(54)66-62(53)60)64(46-26-12-4-13-27-46)58-33-19-18-30-50(58)43-22-8-2-9-23-43;1-59(2)53-28-16-14-26-47(53)48-33-30-43(37-54(48)59)60(40-20-8-4-9-21-40)42-31-34-50-52(36-42)46-25-12-13-27-49(46)57-51-35-32-44(38-56(51)62-58(50)57)61(41-22-10-5-11-23-41)55-29-17-15-24-45(55)39-18-6-3-7-19-39/h3-42H,1-2H3;1-41H;3-38H,1-2H3
• InChIKey: OCURYQQULWMCGR-UHFFFAOYSA-N
• XLogP: 54.66
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2563.32
LogP ≤ 5	54.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 159956742) is 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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(c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)cc21.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc3sc21.

What is the InChIKey of 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 OCURYQQULWMCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2S.C62H41FN2S.C59H42N2S/c1-65(2)58-31-17-14-29-52(58)53-37-34-47(41-59(53)65)67(61-33-19-16-27-50(61)44-22-8-4-9-23-44)46-35-38-55-57(40-46)51-28-12-13-30-54(51)63-56-39-36-48(42-62(56)68-64(55)63)66(45-24-10-5-11-25-45)60-32-18-15-26-49(60)43-20-6-3-7-21-43;63-57-39-45(42-20-6-1-7-21-42)38-55(44-24-10-3-11-25-44)61(57)65(47-28-14-5-15-29-47)48-34-36-53-56(40-48)51-31-16-17-32-52(51)60-54-37-35-49(41-59(54)66-62(53)60)64(46-26-12-4-13-27-46)58-33-19-18-30-50(58)43-22-8-2-9-23-43;1-59(2)53-28-16-14-26-47(53)48-33-30-43(37-54(48)59)60(40-20-8-4-9-21-40)42-31-34-50-52(36-42)46-25-12-13-27-49(46)57-51-35-32-44(38-56(51)62-58(50)57)61(41-22-10-5-11-23-41)55-29-17-15-24-45(55)39-18-6-3-7-19-39/h3-42H,1-2H3;1-41H;3-38H,1-2H3.

What are the key properties of 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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?

5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 2563.32 g/mol, XLogP of 54.66, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-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;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(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;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 159956742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).