7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C71H72N4 — CID 167105321

About 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 167105321) has the molecular formula C71H72N4 and a molecular weight of 981.38 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167105321
• Molecular Formula: C71H72N4
• Molecular Weight: 981.38 g/mol
• Exact Mass: 980.58
• IUPAC Name: 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: Cc1c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc3cccc(C(C)(C)C)c3n1c1cc3c4ccc(N(C5=CC=CCC5)c5ccc(C(C)(C)C)cc5)c5c6cccc(C(C)(C)C)c6n(c3cc21)c45
• InChI: InChI=1S/C71H72N4/c1-45-54-39-38-53(73(49-23-16-14-17-24-49)51-34-30-47(31-35-51)68(2,3)4)42-46-22-20-28-59(70(8,9)10)65(46)72(45)62-44-58-55-40-41-61(74(50-25-18-15-19-26-50)52-36-32-48(33-37-52)69(5,6)7)64-56-27-21-29-60(71(11,12)13)66(56)75(67(55)64)63(58)43-57(54)62/h14-18,20-25,27-44H,19,26H2,1-13H3/b39-38-,53-42+
• InChIKey: PWSJFSPICNCRQW-IFWVPILISA-N
• XLogP: 20.30
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.38
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 167105321) is 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is Cc1c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc3cccc(C(C)(C)C)c3n1c1cc3c4ccc(N(C5=CC=CCC5)c5ccc(C(C)(C)C)cc5)c5c6cccc(C(C)(C)C)c6n(c3cc21)c45.

What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is PWSJFSPICNCRQW-IFWVPILISA-N. The full InChI is InChI=1S/C71H72N4/c1-45-54-39-38-53(73(49-23-16-14-17-24-49)51-34-30-47(31-35-51)68(2,3)4)42-46-22-20-28-59(70(8,9)10)65(46)72(45)62-44-58-55-40-41-61(74(50-25-18-15-19-26-50)52-36-32-48(33-37-52)69(5,6)7)64-56-27-21-29-60(71(11,12)13)66(56)75(67(55)64)63(58)43-57(54)62/h14-18,20-25,27-44H,19,26H2,1-13H3/b39-38-,53-42+.

What are the key properties of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 981.38 g/mol, XLogP of 20.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N-cyclohexa-1,3-dien-1-yl-31-methyl-28-N-phenyl-5,20-diazaoctacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167105321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).