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

C65H46N2S — CID 121260081

About 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-(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 (PubChem CID 121260081) has the molecular formula C65H46N2S and a molecular weight of 887.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121260081
• Molecular Formula: C65H46N2S
• Molecular Weight: 887.16 g/mol
• Exact Mass: 886.34
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21
• InChI: InChI=1S/C65H46N2S/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/h3-42H,1-2H3
• InChIKey: BXOCRMFYLXICAR-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.16
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-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?

The IUPAC name of 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 (CID 121260081) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21.

What is the InChIKey of 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?

The InChIKey is BXOCRMFYLXICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2S/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/h3-42H,1-2H3.

What are the key properties of 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-(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 has a molecular weight of 887.16 g/mol, XLogP of 18.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).