13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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

C72H54N4 — CID 164841579

About 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 164841579) has the molecular formula C72H54N4 and a molecular weight of 985.31 g/mol. Its IUPAC name is 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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: 164841579
• Molecular Formula: C72H54N4
• Molecular Weight: 985.31 g/mol
• Exact Mass: 984.50
• IUPAC Name: 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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: [2H]c1c([2H])c([2H])c(N(c2cc(C)c(C)c(C)c2)c2ccc3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n4c6ccccc6c2c34)c2ccc(N(c3cc(C)c(C)c(C)c3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C72H54N4/c1-43-39-53(40-44(2)47(43)5)73(51-27-15-9-16-28-51)61-37-35-57-67-63(49-23-11-7-12-24-49)72-68(64(50-25-13-8-14-26-50)71(67)75-59-33-21-19-31-55(59)65(61)69(57)75)58-36-38-62(66-56-32-20-22-34-60(56)76(72)70(58)66)74(52-29-17-10-18-30-52)54-41-45(3)48(6)46(4)42-54/h7-42H,1-6H3/i9D,10D,15D,16D,17D,18D,27D,28D,29D,30D
• InChIKey: DEQBTILZYHXCQF-CXTXLTFQSA-N
• XLogP: 20.11
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.31
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 164841579) is 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 [2H]c1c([2H])c([2H])c(N(c2cc(C)c(C)c(C)c2)c2ccc3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n4c6ccccc6c2c34)c2ccc(N(c3cc(C)c(C)c(C)c3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H].

What is the InChIKey of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 DEQBTILZYHXCQF-CXTXLTFQSA-N. The full InChI is InChI=1S/C72H54N4/c1-43-39-53(40-44(2)47(43)5)73(51-27-15-9-16-28-51)61-37-35-57-67-63(49-23-11-7-12-24-49)72-68(64(50-25-13-8-14-26-50)71(67)75-59-33-21-19-31-55(59)65(61)69(57)75)58-36-38-62(66-56-32-20-22-34-60(56)76(72)70(58)66)74(52-29-17-10-18-30-52)54-41-45(3)48(6)46(4)42-54/h7-42H,1-6H3/i9D,10D,15D,16D,17D,18D,27D,28D,29D,30D.

What are the key properties of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 985.31 g/mol, XLogP of 20.11, 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-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-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 164841579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).