13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

C58H44N4 — CID 167420414

About 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (PubChem CID 167420414) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• PubChem CID: 167420414
• Molecular Formula: C58H44N4
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.36
• IUPAC Name: 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• SMILES: Cc1ccc(N(C2=c3c4ccccc4n4c3c(c3cc5c(cc34)c3ccc(N(c4ccccc4)c4ccc(C)c(C)c4)c4c6ccccc6n5c34)CC2)c2ccccc2)cc1C
• InChI: InChI=1S/C58H44N4/c1-35-23-25-41(31-37(35)3)59(39-15-7-5-8-16-39)51-29-27-43-47-33-54-48(34-53(47)61-49-21-13-11-19-45(49)55(51)57(43)61)44-28-30-52(56-46-20-12-14-22-50(46)62(54)58(44)56)60(40-17-9-6-10-18-40)42-26-24-36(2)38(4)32-42/h5-27,29,31-34H,28,30H2,1-4H3
• InChIKey: DCSUQXBSCADXKX-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (CID 167420414) is 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is Cc1ccc(N(C2=c3c4ccccc4n4c3c(c3cc5c(cc34)c3ccc(N(c4ccccc4)c4ccc(C)c(C)c4)c4c6ccccc6n5c34)CC2)c2ccccc2)cc1C.

What is the InChIKey of 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The InChIKey is DCSUQXBSCADXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4/c1-35-23-25-41(31-37(35)3)59(39-15-7-5-8-16-39)51-29-27-43-47-33-54-48(34-53(47)61-49-21-13-11-19-45(49)55(51)57(43)61)44-28-30-52(56-46-20-12-14-22-50(46)62(54)58(44)56)60(40-17-9-6-10-18-40)42-26-24-36(2)38(4)32-42/h5-27,29,31-34H,28,30H2,1-4H3.

What are the key properties of 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine has a molecular weight of 797.02 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(3,4-dimethylphenyl)-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(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is sourced from PubChem (CID 167420414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).