7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C54H32F2N4 — CID 167343421

About 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 167343421) has the molecular formula C54H32F2N4 and a molecular weight of 774.87 g/mol. Its IUPAC name is 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167343421
• Molecular Formula: C54H32F2N4
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.26
• IUPAC Name: 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: Fc1cccc2c3c(N(c4ccccc4)c4ccccc4)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2ccccc2)c2c3cccc(F)c3n6c12
• InChI: InChI=1S/C54H32F2N4/c55-43-25-13-23-39-49-45(57(33-15-5-1-6-16-33)34-17-7-2-8-18-34)29-27-37-41-31-48-42(32-47(41)59(51(39)43)53(37)49)38-28-30-46(50-40-24-14-26-44(56)52(40)60(48)54(38)50)58(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-32H
• InChIKey: BBHSGCBERGAAQT-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 167343421) is 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is Fc1cccc2c3c(N(c4ccccc4)c4ccccc4)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2ccccc2)c2c3cccc(F)c3n6c12.

What is the InChIKey of 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is BBHSGCBERGAAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F2N4/c55-43-25-13-23-39-49-45(57(33-15-5-1-6-16-33)34-17-7-2-8-18-34)29-27-37-41-31-48-42(32-47(41)59(51(39)43)53(37)49)38-28-30-46(50-40-24-14-26-44(56)52(40)60(48)54(38)50)58(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-32H.

What are the key properties of 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 774.87 g/mol, XLogP of 15.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-difluoro-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167343421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).