(27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine

C54H40F2N4 — CID 167420447

About (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine

(27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine (PubChem CID 167420447) has the molecular formula C54H40F2N4 and a molecular weight of 782.94 g/mol. Its IUPAC name is (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine.

Molecular Properties

• Compound Name: (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine
• PubChem CID: 167420447
• Molecular Formula: C54H40F2N4
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.32
• IUPAC Name: (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine
• SMILES: FC1=CCCC=C1N(C1=CC=C2c3cc4c(cc3N3C5=CCCC=C5[C@@H]1C23)c1ccc(N(C2=CCCC=C2F)c2ccccc2)c2c3ccccc3n4c12)c1ccccc1
• InChI: InChI=1S/C54H40F2N4/c55-41-21-9-13-25-45(41)57(33-15-3-1-4-16-33)47-29-27-35-39-31-50-40(32-49(39)59-43-23-11-7-19-37(43)51(47)53(35)59)36-28-30-48(52-38-20-8-12-24-44(38)60(50)54(36)52)58(34-17-5-2-6-18-34)46-26-14-10-22-42(46)56/h1-7,11,15-32,52,54H,8-10,12-14H2/t52-,54?/m0/s1
• InChIKey: HMLWERGTLOQQFL-VRBSPNJGSA-N
• XLogP: 14.25
• TPSA: 14.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The IUPAC name of (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine (CID 167420447) is (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine.

What is the SMILES notation for (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The canonical SMILES for (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine is FC1=CCCC=C1N(C1=CC=C2c3cc4c(cc3N3C5=CCCC=C5[C@@H]1C23)c1ccc(N(C2=CCCC=C2F)c2ccccc2)c2c3ccccc3n4c12)c1ccccc1.

What is the InChIKey of (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The InChIKey is HMLWERGTLOQQFL-VRBSPNJGSA-N. The full InChI is InChI=1S/C54H40F2N4/c55-41-21-9-13-25-45(41)57(33-15-3-1-4-16-33)47-29-27-35-39-31-50-40(32-49(39)59-43-23-11-7-19-37(43)51(47)53(35)59)36-28-30-48(52-38-20-8-12-24-44(38)60(50)54(36)52)58(34-17-5-2-6-18-34)46-26-14-10-22-42(46)56/h1-7,11,15-32,52,54H,8-10,12-14H2/t52-,54?/m0/s1.

What are the key properties of (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

(27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine has a molecular weight of 782.94 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (27R)-13-N,28-N-bis(6-fluorocyclohexa-1,5-dien-1-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine is sourced from PubChem (CID 167420447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).