3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)

C114H86N26O4 — CID 159701621

About 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)

3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one) (PubChem CID 159701621) has the molecular formula C114H86N26O4 and a molecular weight of 1884.12 g/mol. Its IUPAC name is 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one).

Molecular Properties

• Compound Name: 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)
• PubChem CID: 159701621
• Molecular Formula: C114H86N26O4
• Molecular Weight: 1884.12 g/mol
• Exact Mass: 1882.73
• IUPAC Name: 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)
• SMILES: O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2[nH]nc3ncc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3cnc(cc23)-c2cncc(c2)N1
• InChI: InChI=1S/2C29H22N6O.2C28H21N7O/c2*36-26-9-2-5-17-4-1-6-19(12-17)22-7-3-8-25-27(22)33-29(32-25)28-23-14-18(10-11-24(23)34-35-28)20-13-21(31-26)16-30-15-20;36-24-9-2-5-16-4-1-6-17(10-16)21-7-3-8-23-25(21)33-28(32-23)26-22-12-19(14-30-27(22)35-34-26)18-11-20(31-24)15-29-13-18;36-25-9-2-5-16-4-1-6-17(10-16)20-7-3-8-22-26(20)33-28(32-22)27-21-12-23(30-15-24(21)34-35-27)18-11-19(31-25)14-29-13-18/h2*1,3-4,6-8,10-16H,2,5,9H2,(H,31,36)(H,32,33)(H,34,35);1,3-4,6-8,10-15H,2,5,9H2,(H,31,36)(H,32,33)(H,30,34,35);1,3-4,6-8,10-15H,2,5,9H2,(H,31,36)(H,32,33)(H,34,35)
• InChIKey: MXRQIFHXVJJHPR-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 423.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.12
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)?

The IUPAC name of 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one) (CID 159701621) is 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one).

What is the SMILES notation for 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)?

The canonical SMILES for 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one) is O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2[nH]nc3ncc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1.O=C1CCCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3cnc(cc23)-c2cncc(c2)N1.

What is the InChIKey of 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)?

The InChIKey is MXRQIFHXVJJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H22N6O.2C28H21N7O/c2*36-26-9-2-5-17-4-1-6-19(12-17)22-7-3-8-25-27(22)33-29(32-25)28-23-14-18(10-11-24(23)34-35-28)20-13-21(31-26)16-30-15-20;36-24-9-2-5-16-4-1-6-17(10-16)21-7-3-8-23-25(21)33-28(32-23)26-22-12-19(14-30-27(22)35-34-26)18-11-20(31-24)15-29-13-18;36-25-9-2-5-16-4-1-6-17(10-16)20-7-3-8-22-26(20)33-28(32-22)27-21-12-23(30-15-24(21)34-35-27)18-11-19(31-25)14-29-13-18/h2*1,3-4,6-8,10-16H,2,5,9H2,(H,31,36)(H,32,33)(H,34,35);1,3-4,6-8,10-15H,2,5,9H2,(H,31,36)(H,32,33)(H,30,34,35);1,3-4,6-8,10-15H,2,5,9H2,(H,31,36)(H,32,33)(H,34,35).

What are the key properties of 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)?

3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one) has a molecular weight of 1884.12 g/mol, XLogP of 23.23, 0 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one) is sourced from PubChem (CID 159701621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).