13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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

C82H70N4 — CID 171728811

About 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 171728811) has the molecular formula C82H70N4 and a molecular weight of 1111.49 g/mol. Its IUPAC name is 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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: 171728811
• Molecular Formula: C82H70N4
• Molecular Weight: 1111.49 g/mol
• Exact Mass: 1110.56
• IUPAC Name: 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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: CC(C)(C)c1ccc(N(c2c(-c3ccccc3)ccc3c2CCCC3)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3c(-c4ccccc4)ccc4c3CCCC4)c3c4ccccc4n5c23)cc1
• InChI: InChI=1S/C82H70N4/c1-81(2,3)55-35-39-57(40-36-55)83(77-59-27-15-13-25-53(59)33-43-61(77)51-21-9-7-10-22-51)71-47-45-63-67-49-74-68(50-73(67)85-69-31-19-17-29-65(69)75(71)79(63)85)64-46-48-72(76-66-30-18-20-32-70(66)86(74)80(64)76)84(58-41-37-56(38-42-58)82(4,5)6)78-60-28-16-14-26-54(60)34-44-62(78)52-23-11-8-12-24-52/h7-12,17-24,29-50H,13-16,25-28H2,1-6H3
• InChIKey: KIDDBDTVENKKCF-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.49
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 171728811) is 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 CC(C)(C)c1ccc(N(c2c(-c3ccccc3)ccc3c2CCCC3)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3c(-c4ccccc4)ccc4c3CCCC4)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 KIDDBDTVENKKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N4/c1-81(2,3)55-35-39-57(40-36-55)83(77-59-27-15-13-25-53(59)33-43-61(77)51-21-9-7-10-22-51)71-47-45-63-67-49-74-68(50-73(67)85-69-31-19-17-29-65(69)75(71)79(63)85)64-46-48-72(76-66-30-18-20-32-70(66)86(74)80(64)76)84(58-41-37-56(38-42-58)82(4,5)6)78-60-28-16-14-26-54(60)34-44-62(78)52-23-11-8-12-24-52/h7-12,17-24,29-50H,13-16,25-28H2,1-6H3.

What are the key properties of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 1111.49 g/mol, XLogP of 22.61, 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(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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 171728811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).