13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C66H42N4 — CID 138506964

About 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 138506964) has the molecular formula C66H42N4 and a molecular weight of 891.09 g/mol. Its IUPAC name is 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 138506964
• Molecular Formula: C66H42N4
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.34
• IUPAC Name: 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c4c5ccccc5n6c34)c2)cc1
• InChI: InChI=1S/C66H42N4/c1-5-19-43(20-6-1)45-23-17-29-49(39-45)67(47-25-9-3-10-26-47)59-37-35-51-55-41-62-56(42-61(55)69-57-33-15-13-31-53(57)63(59)65(51)69)52-36-38-60(64-54-32-14-16-34-58(54)70(62)66(52)64)68(48-27-11-4-12-28-48)50-30-18-24-46(40-50)44-21-7-2-8-22-44/h1-42H
• InChIKey: QLWOPFVLPWHPPG-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 138506964) is 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c4c5ccccc5n6c34)c2)cc1.

What is the InChIKey of 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is QLWOPFVLPWHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N4/c1-5-19-43(20-6-1)45-23-17-29-49(39-45)67(47-25-9-3-10-26-47)59-37-35-51-55-41-62-56(42-61(55)69-57-33-15-13-31-53(57)63(59)65(51)69)52-36-38-60(64-54-32-14-16-34-58(54)70(62)66(52)64)68(48-27-11-4-12-28-48)50-30-18-24-46(40-50)44-21-7-2-8-22-44/h1-42H.

What are the key properties of 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 891.09 g/mol, XLogP of 18.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 138506964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).