11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine

C80H54N4O2 — CID 155359690

About 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine

11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine (PubChem CID 155359690) has the molecular formula C80H54N4O2 and a molecular weight of 1103.34 g/mol. Its IUPAC name is 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine.

Molecular Properties

• Compound Name: 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine
• PubChem CID: 155359690
• Molecular Formula: C80H54N4O2
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.42
• IUPAC Name: 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine
• SMILES: CC(C)c1ccc(N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3oc4cc5c(cc4c3c3ccccc23)oc2cc(N(c3ccc(C(C)C)cc3)c3cc4c6ccccc6n6c7ccccc7c(c3)c46)c3ccccc3c25)cc1
• InChI: InChI=1S/C80H54N4O2/c1-45(2)47-29-33-49(34-30-47)81(51-37-61-55-19-9-13-25-67(55)83-68-26-14-10-20-56(68)62(38-51)79(61)83)71-43-75-77(59-23-7-5-17-53(59)71)65-41-74-66(42-73(65)85-75)78-60-24-8-6-18-54(60)72(44-76(78)86-74)82(50-35-31-48(32-36-50)46(3)4)52-39-63-57-21-11-15-27-69(57)84-70-28-16-12-22-58(70)64(40-52)80(63)84/h5-46H,1-4H3
• InChIKey: OAKLIJVYKBCFCJ-UHFFFAOYSA-N
• XLogP: 23.28
• TPSA: 41.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.34
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine?

The IUPAC name of 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine (CID 155359690) is 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine.

What is the SMILES notation for 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine?

The canonical SMILES for 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine is CC(C)c1ccc(N(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3oc4cc5c(cc4c3c3ccccc23)oc2cc(N(c3ccc(C(C)C)cc3)c3cc4c6ccccc6n6c7ccccc7c(c3)c46)c3ccccc3c25)cc1.

What is the InChIKey of 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine?

The InChIKey is OAKLIJVYKBCFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H54N4O2/c1-45(2)47-29-33-49(34-30-47)81(51-37-61-55-19-9-13-25-67(55)83-68-26-14-10-20-56(68)62(38-51)79(61)83)71-43-75-77(59-23-7-5-17-53(59)71)65-41-74-66(42-73(65)85-75)78-60-24-8-6-18-54(60)72(44-76(78)86-74)82(50-35-31-48(32-36-50)46(3)4)52-39-63-57-21-11-15-27-69(57)84-70-28-16-12-22-58(70)64(40-52)80(63)84/h5-46H,1-4H3.

What are the key properties of 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine?

11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine has a molecular weight of 1103.34 g/mol, XLogP of 23.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-11-N,25-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-11,25-diamine is sourced from PubChem (CID 155359690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).