7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C78H70N4 — CID 171728798

About 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 171728798) has the molecular formula C78H70N4 and a molecular weight of 1063.45 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 171728798
• Molecular Formula: C78H70N4
• Molecular Weight: 1063.45 g/mol
• Exact Mass: 1062.56
• IUPAC Name: 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)(C)c1cc2ccccc2cc1N(c1ccccc1)c1ccc2c3cc4c(cc3n3c5c(C(C)(C)C)cccc5c1c23)c1ccc(N(c2ccccc2)c2cc3ccccc3cc2C(C)(C)C)c2c3cccc(C(C)(C)C)c3n4c12
• InChI: InChI=1S/C78H70N4/c1-75(2,3)59-35-23-33-55-69-63(79(51-29-15-13-16-30-51)67-43-49-27-21-19-25-47(49)41-61(67)77(7,8)9)39-37-53-57-46-66-58(45-65(57)81(71(55)59)73(53)69)54-38-40-64(70-56-34-24-36-60(76(4,5)6)72(56)82(66)74(54)70)80(52-31-17-14-18-32-52)68-44-50-28-22-20-26-48(50)42-62(68)78(10,11)12/h13-46H,1-12H3
• InChIKey: PEDOWJOCBAHREH-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.45
LogP ≤ 5	22.42
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(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 171728798) is 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1cc2ccccc2cc1N(c1ccccc1)c1ccc2c3cc4c(cc3n3c5c(C(C)(C)C)cccc5c1c23)c1ccc(N(c2ccccc2)c2cc3ccccc3cc2C(C)(C)C)c2c3cccc(C(C)(C)C)c3n4c12.

What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is PEDOWJOCBAHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70N4/c1-75(2,3)59-35-23-33-55-69-63(79(51-29-15-13-16-30-51)67-43-49-27-21-19-25-47(49)41-61(67)77(7,8)9)39-37-53-57-46-66-58(45-65(57)81(71(55)59)73(53)69)54-38-40-64(70-56-34-24-36-60(76(4,5)6)72(56)82(66)74(54)70)80(52-31-17-14-18-32-52)68-44-50-28-22-20-26-48(50)42-62(68)78(10,11)12/h13-46H,1-12H3.

What are the key properties of 7,22-ditert-butyl-13-N,28-N-bis(3-tert-butylnaphthalen-2-yl)-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),2,4(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(3-tert-butylnaphthalen-2-yl)-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),2,4(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 1063.45 g/mol, XLogP of 22.42, 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(3-tert-butylnaphthalen-2-yl)-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),2,4(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 171728798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).