9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

C80H54N4O2 — CID 155359553

About 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (PubChem CID 155359553) has the molecular formula C80H54N4O2 and a molecular weight of 1103.34 g/mol. Its IUPAC name is 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• PubChem CID: 155359553
• Molecular Formula: C80H54N4O2
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.42
• IUPAC Name: 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• SMILES: CC(C)c1ccc(N(c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C(C)C)cc9)c9cc%10c%11ccccc%11n%11c%12ccccc%12c(c9)c%10%11)cc8ccc7c6cc5oc34)c2)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
• InChI: InChI=1S/C80H54N4O2/c1-45(2)47-21-27-51(28-22-47)81(55-39-67-59-13-5-9-17-71(59)83-72-18-10-6-14-60(72)68(40-55)77(67)83)53-31-35-57-49(37-53)25-33-63-65-43-76-66(44-75(65)85-79(57)63)64-34-26-50-38-54(32-36-58(50)80(64)86-76)82(52-29-23-48(24-30-52)46(3)4)56-41-69-61-15-7-11-19-73(61)84-74-20-12-8-16-62(74)70(42-56)78(69)84/h5-46H,1-4H3
• InChIKey: GVEFKZVWXVBLDY-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 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (CID 155359553) is 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is CC(C)c1ccc(N(c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C(C)C)cc9)c9cc%10c%11ccccc%11n%11c%12ccccc%12c(c9)c%10%11)cc8ccc7c6cc5oc34)c2)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.

What is the InChIKey of 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

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

What are the key properties of 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-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 9-N,23-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)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is sourced from PubChem (CID 155359553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).