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

C142H98F2N4S2 — CID 158179164

About 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 158179164) has the molecular formula C142H98F2N4S2 and a molecular weight of 1962.50 g/mol. Its IUPAC name is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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: 158179164
• Molecular Formula: C142H98F2N4S2
• Molecular Weight: 1962.50 g/mol
• Exact Mass: 1960.72
• IUPAC Name: 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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)sc3c5ccc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccccc6-c6ccccc6)cc5c5ccccc5c43)c3ccccc3-c3ccccc3)cc21.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3c3ccccc3c21
• InChI: InChI=1S/C74H54N2S.C68H44F2N2S/c1-73(2)64-31-17-13-28-56(64)58-39-35-50(44-66(58)73)75(68-33-19-15-25-53(68)47-21-7-5-8-22-47)49-37-41-61-63(43-49)55-27-11-12-30-60(55)71-62-42-38-52(46-70(62)77-72(61)71)76(69-34-20-16-26-54(69)48-23-9-6-10-24-48)51-36-40-59-57-29-14-18-32-65(57)74(3,4)67(59)45-51;69-62-41-49(45-21-7-1-8-22-45)39-59(47-25-11-3-12-26-47)66(62)71(51-29-15-5-16-30-51)53-35-37-57-61(43-53)55-33-19-20-34-56(55)65-58-38-36-54(44-64(58)73-68(57)65)72(52-31-17-6-18-32-52)67-60(48-27-13-4-14-28-48)40-50(42-63(67)70)46-23-9-2-10-24-46/h5-46H,1-4H3;1-44H
• InChIKey: FYJCWXDEDHYJQH-UHFFFAOYSA-N
• XLogP: 41.49
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1962.50
LogP ≤ 5	41.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 158179164) is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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)sc3c5ccc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccccc6-c6ccccc6)cc5c5ccccc5c43)c3ccccc3-c3ccccc3)cc21.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3c3ccccc3c21.

What is the InChIKey of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 FYJCWXDEDHYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N2S.C68H44F2N2S/c1-73(2)64-31-17-13-28-56(64)58-39-35-50(44-66(58)73)75(68-33-19-15-25-53(68)47-21-7-5-8-22-47)49-37-41-61-63(43-49)55-27-11-12-30-60(55)71-62-42-38-52(46-70(62)77-72(61)71)76(69-34-20-16-26-54(69)48-23-9-6-10-24-48)51-36-40-59-57-29-14-18-32-65(57)74(3,4)67(59)45-51;69-62-41-49(45-21-7-1-8-22-45)39-59(47-25-11-3-12-26-47)66(62)71(51-29-15-5-16-30-51)53-35-37-57-61(43-53)55-33-19-20-34-56(55)65-58-38-36-54(44-64(58)73-68(57)65)72(52-31-17-6-18-32-52)67-60(48-27-13-4-14-28-48)40-50(42-63(67)70)46-23-9-2-10-24-46/h5-46H,1-4H3;1-44H.

What are the key properties of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 1962.50 g/mol, XLogP of 41.49, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-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,18-N-bis(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-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 158179164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).