5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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

C68H62N2SSi2 — CID 140709028

About 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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 140709028) has the molecular formula C68H62N2SSi2 and a molecular weight of 995.50 g/mol. Its IUPAC name is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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: 140709028
• Molecular Formula: C68H62N2SSi2
• Molecular Weight: 995.50 g/mol
• Exact Mass: 994.42
• IUPAC Name: 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(c3ccc([Si](C)(C)C)cc3)c3ccc4c(c3)sc3c5ccc(N(c6ccc([Si](C)(C)C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5ccccc5c43)cc21
• InChI: InChI=1S/C68H62N2SSi2/c1-67(2)60-21-15-13-18-52(60)54-35-27-46(40-62(54)67)69(43-23-31-49(32-24-43)72(5,6)7)45-29-37-57-59(39-45)51-17-11-12-20-56(51)65-58-38-30-48(42-64(58)71-66(57)65)70(44-25-33-50(34-26-44)73(8,9)10)47-28-36-55-53-19-14-16-22-61(53)68(3,4)63(55)41-47/h11-42H,1-10H3
• InChIKey: QHZWKDRIEUBSLD-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.50
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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 140709028) is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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(c3ccc([Si](C)(C)C)cc3)c3ccc4c(c3)sc3c5ccc(N(c6ccc([Si](C)(C)C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5ccccc5c43)cc21.

What is the InChIKey of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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 QHZWKDRIEUBSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N2SSi2/c1-67(2)60-21-15-13-18-52(60)54-35-27-46(40-62(54)67)69(43-23-31-49(32-24-43)72(5,6)7)45-29-37-57-59(39-45)51-17-11-12-20-56(51)65-58-38-30-48(42-64(58)71-66(57)65)70(44-25-33-50(34-26-44)73(8,9)10)47-28-36-55-53-19-14-16-22-61(53)68(3,4)63(55)41-47/h11-42H,1-10H3.

What are the key properties of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-bis(4-trimethylsilylphenyl)-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(4-trimethylsilylphenyl)-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 995.50 g/mol, XLogP of 19.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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(4-trimethylsilylphenyl)-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 140709028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).