4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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 158577513

About 4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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 158577513) has the molecular formula C172H100N28O4 and a molecular weight of 2622.88 g/mol. Its IUPAC name is 4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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: 158577513
• Molecular Formula: C172H100N28O4
• Molecular Weight: 2622.88 g/mol
• Exact Mass: 2620.85
• IUPAC Name: 4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(-c6ccc7c8ccnnc8n(-c8ccccc8)c7c6)cc45)ccc3c3ccnnc32)cc1.c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8cncnc8n(-c8ccccc8)c7c6)cc45)ccc3c3cncnc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ccnnc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8cncnc8n(-c8ccccc8)c7c6)cc45)cc32)cc1
• InChI: InChI=1S/2C44H26N6O.2C42H24N8O/c1-3-9-29(10-4-1)49-39-14-8-7-13-31(39)32-17-15-27(19-40(32)49)37-21-34-35-22-38(47-25-43(35)51-42(34)24-46-37)28-16-18-33-36-23-45-26-48-44(36)50(41(33)20-28)30-11-5-2-6-12-30;1-3-9-29(10-4-1)49-39-14-8-7-13-31(39)32-17-15-27(21-40(32)49)37-23-35-36-24-38(46-26-43(36)51-42(35)25-45-37)28-16-18-33-34-19-20-47-48-44(34)50(41(33)22-28)30-11-5-2-6-12-30;1-3-7-27(8-4-1)49-37-15-25(11-13-29(37)33-19-43-23-47-41(33)49)35-17-31-32-18-36(46-22-40(32)51-39(31)21-45-35)26-12-14-30-34-20-44-24-48-42(34)50(38(30)16-26)28-9-5-2-6-10-28;1-3-7-27(8-4-1)49-37-19-25(11-13-29(37)31-15-17-45-47-41(31)49)35-21-33-34-22-36(44-24-40(34)51-39(33)23-43-35)26-12-14-30-32-16-18-46-48-42(32)50(38(30)20-26)28-9-5-2-6-10-28/h2*1-26H;2*1-24H
• InChIKey: HSVNFISYILIYNE-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 158577513) is 4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(-c6ccc7c8ccnnc8n(-c8ccccc8)c7c6)cc45)ccc3c3ccnnc32)cc1.c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8cncnc8n(-c8ccccc8)c7c6)cc45)ccc3c3cncnc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ccnnc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8cncnc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.

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

What are the key properties of 4,12-bis(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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(9-phenylpyridazino[3,4-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(9-phenylpyrimido[4,5-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-(9-phenylpyridazino[3,4-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-(9-phenylpyrimido[4,5-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 158577513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).