(27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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

C54H38N2 — CID 167420420

About (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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

(27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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 (PubChem CID 167420420) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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.

Molecular Properties

• Compound Name: (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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
• PubChem CID: 167420420
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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
• SMILES: C1=C(c2ccccc2)CCC(c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)C2=CC=C(c3ccc(-c4ccccc4)cc3)[C@@H]3C4=CCCC=C4N5C23)=C1
• InChI: InChI=1S/C54H38N2/c1-3-11-33(12-4-1)35-19-23-37(24-20-35)39-27-29-41-45-31-50-46(32-49(45)55-47-17-9-7-15-43(47)51(39)53(41)55)42-30-28-40(52-44-16-8-10-18-48(44)56(50)54(42)52)38-25-21-36(22-26-38)34-13-5-2-6-14-34/h1-7,9,11-19,21-23,25-32,52,54H,8,10,20,24H2/t52-,54?/m1/s1
• InChIKey: FSSAJMYXEWYQSJ-XNDFXLPPSA-N
• XLogP: 13.67
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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?

The IUPAC name of (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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 (CID 167420420) is (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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.

What is the SMILES notation for (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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?

The canonical SMILES for (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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 is C1=C(c2ccccc2)CCC(c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)C2=CC=C(c3ccc(-c4ccccc4)cc3)[C@@H]3C4=CCCC=C4N5C23)=C1.

What is the InChIKey of (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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?

The InChIKey is FSSAJMYXEWYQSJ-XNDFXLPPSA-N. The full InChI is InChI=1S/C54H38N2/c1-3-11-33(12-4-1)35-19-23-37(24-20-35)39-27-29-41-45-31-50-46(32-49(45)55-47-17-9-7-15-43(47)51(39)53(41)55)42-30-28-40(52-44-16-8-10-18-48(44)56(50)54(42)52)38-25-21-36(22-26-38)34-13-5-2-6-14-34/h1-7,9,11-19,21-23,25-32,52,54H,8,10,20,24H2/t52-,54?/m1/s1.

What are the key properties of (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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?

(27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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 has a molecular weight of 714.91 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (27R)-13-(4-phenylcyclohexa-1,3-dien-1-yl)-28-(4-phenylphenyl)-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 is sourced from PubChem (CID 167420420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).