4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline

C165H90N10O6 — CID 158464239

About 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline (PubChem CID 158464239) has the molecular formula C165H90N10O6 and a molecular weight of 2308.60 g/mol. Its IUPAC name is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline.

Molecular Properties

• Compound Name: 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline
• PubChem CID: 158464239
• Molecular Formula: C165H90N10O6
• Molecular Weight: 2308.60 g/mol
• Exact Mass: 2306.70
• IUPAC Name: 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3nc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)n3)ccc1n2-c1ccccc1.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5ccnc6ccccc56)n4)cc4ccccc4c3c12.c1cncc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)c1
• InChI: InChI=1S/C63H34N4O2.C53H29N3O2.C49H27N3O2/c64-35-36-22-26-53-47(30-36)48-33-41(23-27-54(48)67(53)42-16-2-1-3-17-42)63-65-51(49-31-39-14-6-10-20-45(39)59-57-43-18-8-4-12-37(43)24-28-55(57)68-61(49)59)34-52(66-63)50-32-40-15-7-11-21-46(40)60-58-44-19-9-5-13-38(44)25-29-56(58)69-62(50)60;1-5-15-34-30(11-1)21-23-45-47(34)49-36-17-7-3-13-32(36)27-40(51(49)57-45)43-29-44(56-53(55-43)39-25-26-54-42-20-10-9-19-38(39)42)41-28-33-14-4-8-18-37(33)50-48-35-16-6-2-12-31(35)22-24-46(48)58-52(41)50;1-5-15-33-28(10-1)19-21-41-43(33)45-35-17-7-3-12-30(35)24-37(47(45)53-41)39-26-40(52-49(51-39)32-14-9-23-50-27-32)38-25-31-13-4-8-18-36(31)46-44-34-16-6-2-11-29(34)20-22-42(44)54-48(38)46/h1-34H;1-29H;1-27H
• InChIKey: HFOBDEPGPPPARD-UHFFFAOYSA-N
• XLogP: 44.58
• TPSA: 210.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2308.60
LogP ≤ 5	44.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline?

The IUPAC name of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline (CID 158464239) is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline.

What is the SMILES notation for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline?

The canonical SMILES for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline is N#Cc1ccc2c(c1)c1cc(-c3nc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)n3)ccc1n2-c1ccccc1.c1ccc2c(c1)ccc1oc3c(-c4cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5ccnc6ccccc56)n4)cc4ccccc4c3c12.c1cncc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)c1.

What is the InChIKey of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline?

The InChIKey is HFOBDEPGPPPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4O2.C53H29N3O2.C49H27N3O2/c64-35-36-22-26-53-47(30-36)48-33-41(23-27-54(48)67(53)42-16-2-1-3-17-42)63-65-51(49-31-39-14-6-10-20-45(39)59-57-43-18-8-4-12-37(43)24-28-55(57)68-61(49)59)34-52(66-63)50-32-40-15-7-11-21-46(40)60-58-44-19-9-5-13-38(44)25-29-56(58)69-62(50)60;1-5-15-34-30(11-1)21-23-45-47(34)49-36-17-7-3-13-32(36)27-40(51(49)57-45)43-29-44(56-53(55-43)39-25-26-54-42-20-10-9-19-38(39)42)41-28-33-14-4-8-18-37(33)50-48-35-16-6-2-12-31(35)22-24-46(48)58-52(41)50;1-5-15-33-28(10-1)19-21-41-43(33)45-35-17-7-3-12-30(35)24-37(47(45)53-41)39-26-40(52-49(51-39)32-14-9-23-50-27-32)38-25-31-13-4-8-18-36(31)46-44-34-16-6-2-11-29(34)20-22-42(44)54-48(38)46/h1-34H;1-29H;1-27H.

What are the key properties of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline?

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline has a molecular weight of 2308.60 g/mol, XLogP of 44.58, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-pyridin-3-ylpyrimidine;6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]-9-phenylcarbazole-3-carbonitrile;4-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidin-2-yl]quinoline is sourced from PubChem (CID 158464239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).