5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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

C47H34F2N2 — CID 88594496

About 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 88594496) has the molecular formula C47H34F2N2 and a molecular weight of 674.86 g/mol. Its IUPAC name is 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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: 88594496
• Molecular Formula: C47H34F2N2
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.33
• IUPAC Name: 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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: [2H]c1c([2H])c([2H])c(N(c2ccc(F)cc2)c2ccc3c(c2)C(C)(C)c2c-3c3ccccc3c3cc(N(c4ccc(F)cc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C47H34F2N2/c1-47(2)44-30-38(51(34-13-7-4-8-14-34)36-23-19-32(49)20-24-36)26-28-42(44)45-40-16-10-9-15-39(40)43-29-37(25-27-41(43)46(45)47)50(33-11-5-3-6-12-33)35-21-17-31(48)18-22-35/h3-30H,1-2H3/i3D,4D,5D,6D,7D,8D,11D,12D,13D,14D
• InChIKey: HNQPBGDUPVRAEX-QQJQIFQQSA-N
• XLogP: 13.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 88594496) is 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 [2H]c1c([2H])c([2H])c(N(c2ccc(F)cc2)c2ccc3c(c2)C(C)(C)c2c-3c3ccccc3c3cc(N(c4ccc(F)cc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc23)c([2H])c1[2H].

What is the InChIKey of 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 HNQPBGDUPVRAEX-QQJQIFQQSA-N. The full InChI is InChI=1S/C47H34F2N2/c1-47(2)44-30-38(51(34-13-7-4-8-14-34)36-23-19-32(49)20-24-36)26-28-42(44)45-40-16-10-9-15-39(40)43-29-37(25-27-41(43)46(45)47)50(33-11-5-3-6-12-33)35-21-17-31(48)18-22-35/h3-30H,1-2H3/i3D,4D,5D,6D,7D,8D,11D,12D,13D,14D.

What are the key properties of 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 674.86 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[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 88594496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).