5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine

C54H37F2N3 — CID 139573400

About 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine

5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine (PubChem CID 139573400) has the molecular formula C54H37F2N3 and a molecular weight of 765.91 g/mol. Its IUPAC name is 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
• PubChem CID: 139573400
• Molecular Formula: C54H37F2N3
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.30
• IUPAC Name: 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
• SMILES: Cc1cccc(N(c2cccc(F)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(F)c6)cc5n5c6ccc(-c7ccccc7)cc6c(c3c2)c45)c1
• InChI: InChI=1S/C54H37F2N3/c1-34-10-6-16-41(26-34)57(43-18-8-14-39(55)30-43)45-22-20-38-29-49-47-24-23-46(58(42-17-7-11-35(2)27-42)44-19-9-15-40(56)31-44)33-52(47)59-51-25-21-37(36-12-4-3-5-13-36)28-50(51)53(54(49)59)48(38)32-45/h3-33H,1-2H3
• InChIKey: CFUISZRLKXWQGA-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The IUPAC name of 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine (CID 139573400) is 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine.

What is the SMILES notation for 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The canonical SMILES for 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine is Cc1cccc(N(c2cccc(F)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(F)c6)cc5n5c6ccc(-c7ccccc7)cc6c(c3c2)c45)c1.

What is the InChIKey of 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

The InChIKey is CFUISZRLKXWQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37F2N3/c1-34-10-6-16-41(26-34)57(43-18-8-14-39(55)30-43)45-22-20-38-29-49-47-24-23-46(58(42-17-7-11-35(2)27-42)44-19-9-15-40(56)31-44)33-52(47)59-51-25-21-37(36-12-4-3-5-13-36)28-50(51)53(54(49)59)48(38)32-45/h3-33H,1-2H3.

What are the key properties of 5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine?

5-N,18-N-bis(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine has a molecular weight of 765.91 g/mol, XLogP of 15.49, 7 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(3-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)-12-phenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine is sourced from PubChem (CID 139573400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).