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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine

C177H99N11O6 — CID 162223179

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine (PubChem CID 162223179) has the molecular formula C177H99N11O6 and a molecular weight of 2475.81 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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine.

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine
• PubChem CID: 162223179
• Molecular Formula: C177H99N11O6
• Molecular Weight: 2475.81 g/mol
• Exact Mass: 2473.78
• 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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine
• SMILES: N#Cc1ccc2c3cc(-c4nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)n4)ccc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3nc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)n3)ccc1-2.c1cc(-c2ccncc2)nc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)c1
• InChI: InChI=1S/C63H34N4O2.C60H35N3O2.C54H30N4O2/c64-35-36-22-26-47-48-33-41(23-27-53(48)67(54(47)30-36)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;1-60(2)47-30-37(20-24-43(47)44-25-23-38(61-3)31-48(44)60)59-62-49(45-28-35-14-6-10-18-41(35)55-53-39-16-8-4-12-33(39)21-26-51(53)64-57(45)55)32-50(63-59)46-29-36-15-7-11-19-42(36)56-54-40-17-9-5-13-34(40)22-27-52(54)65-58(46)56;1-5-14-36-31(10-1)20-22-46-48(36)50-38-16-7-3-12-34(38)28-40(52(50)59-46)44-30-45(58-54(57-44)43-19-9-18-42(56-43)33-24-26-55-27-25-33)41-29-35-13-4-8-17-39(35)51-49-37-15-6-2-11-32(37)21-23-47(49)60-53(41)51/h1-34H;4-32H,1-2H3;1-30H
• InChIKey: ZUKGDQJWRJRIDR-UHFFFAOYSA-N
• XLogP: 47.95
• TPSA: 215.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2475.81
LogP ≤ 5	47.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine?

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine (CID 162223179) 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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine.

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine?

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine is N#Cc1ccc2c3cc(-c4nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)n4)ccc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3nc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)n3)ccc1-2.c1cc(-c2ccncc2)nc(-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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine?

The InChIKey is ZUKGDQJWRJRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4O2.C60H35N3O2.C54H30N4O2/c64-35-36-22-26-47-48-33-41(23-27-53(48)67(54(47)30-36)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;1-60(2)47-30-37(20-24-43(47)44-25-23-38(61-3)31-48(44)60)59-62-49(45-28-35-14-6-10-18-41(35)55-53-39-16-8-4-12-33(39)21-26-51(53)64-57(45)55)32-50(63-59)46-29-36-15-7-11-19-42(36)56-54-40-17-9-5-13-34(40)22-27-52(54)65-58(46)56;1-5-14-36-31(10-1)20-22-46-48(36)50-38-16-7-3-12-34(38)28-40(52(50)59-46)44-30-45(58-54(57-44)43-19-9-18-42(56-43)33-24-26-55-27-25-33)41-29-35-13-4-8-17-39(35)51-49-37-15-6-2-11-32(37)21-23-47(49)60-53(41)51/h1-34H;4-32H,1-2H3;1-30H.

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine?

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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine has a molecular weight of 2475.81 g/mol, XLogP of 47.95, 11 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-(6-pyridin-4-yl-2-pyridinyl)pyrimidine;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-2-carbonitrile;2-(7-isocyano-9,9-dimethylfluoren-2-yl)-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)pyrimidine is sourced from PubChem (CID 162223179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).