5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

C56H30N8O2 — CID 123509346

About 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 123509346) has the molecular formula C56H30N8O2 and a molecular weight of 846.91 g/mol. Its IUPAC name is 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
• PubChem CID: 123509346
• Molecular Formula: C56H30N8O2
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.25
• IUPAC Name: 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
• SMILES: c1ccc2c(c1)c1ncccc1n2-c1ccc2oc3c(c2c1)c1[nH]c2ccc(-n4c5ccncc5c5cnccc54)cc2c1c1oc2ccc(-n4c5ccccc5c5ncccc54)cc2c13
• InChI: InChI=1S/C56H30N8O2/c1-3-9-41-33(7-1)52-45(11-5-21-59-52)63(41)31-14-17-47-36(26-31)50-54-49(35-25-30(13-16-40(35)61-54)62-43-19-23-57-28-38(43)39-29-58-24-20-44(39)62)55-51(56(50)65-47)37-27-32(15-18-48(37)66-55)64-42-10-4-2-8-34(42)53-46(64)12-6-22-60-53/h1-29,61H
• InChIKey: BYMZVLPBJNXURW-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 108.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The IUPAC name of 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 123509346) is 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

What is the SMILES notation for 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The canonical SMILES for 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is c1ccc2c(c1)c1ncccc1n2-c1ccc2oc3c(c2c1)c1[nH]c2ccc(-n4c5ccncc5c5cnccc54)cc2c1c1oc2ccc(-n4c5ccccc5c5ncccc54)cc2c13.

What is the InChIKey of 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

The InChIKey is BYMZVLPBJNXURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N8O2/c1-3-9-41-33(7-1)52-45(11-5-21-59-52)63(41)31-14-17-47-36(26-31)50-54-49(35-25-30(13-16-40(35)61-54)62-43-19-23-57-28-38(43)39-29-58-24-20-44(39)62)55-51(56(50)65-47)37-27-32(15-18-48(37)66-55)64-42-10-4-2-8-34(42)53-46(64)12-6-22-60-53/h1-29,61H.

What are the key properties of 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?

5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 846.91 g/mol, XLogP of 13.99, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-bis(pyrido[3,2-b]indol-5-yl)-23-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 123509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).