4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C172H100N28O4 — CID 157221104

About 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 157221104) has the molecular formula C172H100N28O4 and a molecular weight of 2622.88 g/mol. Its IUPAC name is 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 157221104
• Molecular Formula: C172H100N28O4
• Molecular Weight: 2622.88 g/mol
• Exact Mass: 2620.85
• IUPAC Name: 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncncc8n(-c8ccccc8)c7c6)cc45)ccc3c3ncncc32)cc1.c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8nnccc8n(-c8ccccc8)c7c6)cc45)ccc3c3nnccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncncc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8nnccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1
• InChI: InChI=1S/2C44H26N6O.2C42H24N8O/c1-3-9-29(10-4-1)49-38-14-8-7-13-31(38)32-17-15-27(19-39(32)49)36-21-34-35-22-37(47-25-43(35)51-42(34)24-46-36)28-16-18-33-40(20-28)50(30-11-5-2-6-12-30)41-23-45-26-48-44(33)41;1-3-9-29(10-4-1)49-38-14-8-7-13-31(38)32-17-15-27(21-40(32)49)36-23-34-35-24-37(46-26-43(35)51-42(34)25-45-36)28-16-18-33-41(22-28)50(30-11-5-2-6-12-30)39-19-20-47-48-44(33)39;1-3-7-27(8-4-1)49-35-15-25(11-13-29(35)41-37(49)19-43-23-47-41)33-17-31-32-18-34(46-22-40(32)51-39(31)21-45-33)26-12-14-30-36(16-26)50(28-9-5-2-6-10-28)38-20-44-24-48-42(30)38;1-3-7-27(8-4-1)49-35-15-17-45-47-41(35)29-13-11-25(19-37(29)49)33-21-31-32-22-34(44-24-40(32)51-39(31)23-43-33)26-12-14-30-38(20-26)50(28-9-5-2-6-10-28)36-16-18-46-48-42(30)36/h2*1-26H;2*1-24H
• InChIKey: ASZPTTHXZCQHPY-UHFFFAOYSA-N
• XLogP: 40.36
• TPSA: 349.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2622.88
LogP ≤ 5	40.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 157221104) is 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncncc8n(-c8ccccc8)c7c6)cc45)ccc3c3ncncc32)cc1.c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8nnccc8n(-c8ccccc8)c7c6)cc45)ccc3c3nnccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncncc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8nnccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.

What is the InChIKey of 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is ASZPTTHXZCQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H26N6O.2C42H24N8O/c1-3-9-29(10-4-1)49-38-14-8-7-13-31(38)32-17-15-27(19-39(32)49)36-21-34-35-22-37(47-25-43(35)51-42(34)24-46-36)28-16-18-33-40(20-28)50(30-11-5-2-6-12-30)41-23-45-26-48-44(33)41;1-3-9-29(10-4-1)49-38-14-8-7-13-31(38)32-17-15-27(21-40(32)49)36-23-34-35-24-37(46-26-43(35)51-42(34)25-45-36)28-16-18-33-41(22-28)50(30-11-5-2-6-12-30)39-19-20-47-48-44(33)39;1-3-7-27(8-4-1)49-35-15-25(11-13-29(35)41-37(49)19-43-23-47-41)33-17-31-32-18-34(46-22-40(32)51-39(31)21-45-33)26-12-14-30-36(16-26)50(28-9-5-2-6-10-28)38-20-44-24-48-42(30)38;1-3-7-27(8-4-1)49-35-15-17-45-47-41(35)29-13-11-25(19-37(29)49)33-21-31-32-22-34(44-24-40(32)51-39(31)23-43-33)26-12-14-30-38(20-26)50(28-9-5-2-6-10-28)36-16-18-46-48-42(30)36/h2*1-26H;2*1-24H.

What are the key properties of 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 2622.88 g/mol, XLogP of 40.36, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 157221104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).