6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine

C112H80N4O4 — CID 161451734

About 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine

6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine (PubChem CID 161451734) has the molecular formula C112H80N4O4 and a molecular weight of 1545.90 g/mol. Its IUPAC name is 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine.

Molecular Properties

• Compound Name: 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine
• PubChem CID: 161451734
• Molecular Formula: C112H80N4O4
• Molecular Weight: 1545.90 g/mol
• Exact Mass: 1544.62
• IUPAC Name: 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)oc2c3cc3ccc4c5oc6cc(N(c7ccc(C)cc7)c7ccc(C)cc7)ccc6c5cc5ccc2c3c54)cc1.Cc1ccccc1N(c1ccc2c(c1)oc1c2cc2ccc3c4oc5cc(N(c6ccccc6C)c6ccccc6C)ccc5c4cc4ccc1c2c43)c1ccccc1C
• InChI: InChI=1S/2C56H40N2O2/c1-33-5-15-39(16-6-33)57(40-17-7-34(2)8-18-40)43-23-27-45-49-29-37-14-26-48-54-38(13-25-47(53(37)54)55(49)59-51(45)31-43)30-50-46-28-24-44(32-52(46)60-56(48)50)58(41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42;1-33-13-5-9-17-47(33)57(48-18-10-6-14-34(48)2)39-23-27-41-45-29-37-22-26-44-54-38(21-25-43(53(37)54)55(45)59-51(41)31-39)30-46-42-28-24-40(32-52(42)60-56(44)46)58(49-19-11-7-15-35(49)3)50-20-12-8-16-36(50)4/h2*5-32H,1-4H3
• InChIKey: WAPQVHRJDHXPLO-UHFFFAOYSA-N
• XLogP: 33.11
• TPSA: 65.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.90
LogP ≤ 5	33.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine?

The IUPAC name of 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine (CID 161451734) is 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine.

What is the SMILES notation for 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine?

The canonical SMILES for 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)oc2c3cc3ccc4c5oc6cc(N(c7ccc(C)cc7)c7ccc(C)cc7)ccc6c5cc5ccc2c3c54)cc1.Cc1ccccc1N(c1ccc2c(c1)oc1c2cc2ccc3c4oc5cc(N(c6ccccc6C)c6ccccc6C)ccc5c4cc4ccc1c2c43)c1ccccc1C.

What is the InChIKey of 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine?

The InChIKey is WAPQVHRJDHXPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H40N2O2/c1-33-5-15-39(16-6-33)57(40-17-7-34(2)8-18-40)43-23-27-45-49-29-37-14-26-48-54-38(13-25-47(53(37)54)55(49)59-51(45)31-43)30-50-46-28-24-44(32-52(46)60-56(48)50)58(41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42;1-33-13-5-9-17-47(33)57(48-18-10-6-14-34(48)2)39-23-27-41-45-29-37-22-26-44-54-38(21-25-43(53(37)54)55(45)59-51(41)31-39)30-46-42-28-24-40(32-52(42)60-56(44)46)58(49-19-11-7-15-35(49)3)50-20-12-8-16-36(50)4/h2*5-32H,1-4H3.

What are the key properties of 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine?

6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine has a molecular weight of 1545.90 g/mol, XLogP of 33.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,20-N,20-N-tetrakis(2-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(4-methylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene-6,20-diamine is sourced from PubChem (CID 161451734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).