2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine

C71H88N2O — CID 90076843

About 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine

2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine (PubChem CID 90076843) has the molecular formula C71H88N2O and a molecular weight of 985.50 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine
• PubChem CID: 90076843
• Molecular Formula: C71H88N2O
• Molecular Weight: 985.50 g/mol
• Exact Mass: 984.69
• IUPAC Name: 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine
• SMILES: CC1(C)c2ccc(-c3cccc(C4(c5cccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)n5)c5cc6c(cc5Oc5cc7c(cc54)C(C)(C)C(C)(C)C7(C)C)C(C)(C)C(C)(C)C6(C)C)n3)cc2C(C)(C)C1(C)C
• InChI: InChI=1S/C71H88N2O/c1-59(2)43-33-31-41(35-45(43)61(5,6)67(59,17)18)53-27-25-29-57(72-53)71(58-30-26-28-54(73-58)42-32-34-44-46(36-42)62(7,8)68(19,20)60(44,3)4)51-37-47-49(65(13,14)69(21,22)63(47,9)10)39-55(51)74-56-40-50-48(38-52(56)71)64(11,12)70(23,24)66(50,15)16/h25-40H,1-24H3
• InChIKey: UCBQSDKEWVLFCH-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.50
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?

The IUPAC name of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine (CID 90076843) is 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine.

What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?

The canonical SMILES for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine is CC1(C)c2ccc(-c3cccc(C4(c5cccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)n5)c5cc6c(cc5Oc5cc7c(cc54)C(C)(C)C(C)(C)C7(C)C)C(C)(C)C(C)(C)C6(C)C)n3)cc2C(C)(C)C1(C)C.

What is the InChIKey of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?

The InChIKey is UCBQSDKEWVLFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H88N2O/c1-59(2)43-33-31-41(35-45(43)61(5,6)67(59,17)18)53-27-25-29-57(72-53)71(58-30-26-28-54(73-58)42-32-34-44-46(36-42)62(7,8)68(19,20)60(44,3)4)51-37-47-49(65(13,14)69(21,22)63(47,9)10)39-55(51)74-56-40-50-48(38-52(56)71)64(11,12)70(23,24)66(50,15)16/h25-40H,1-24H3.

What are the key properties of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?

2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine has a molecular weight of 985.50 g/mol, XLogP of 18.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-6-[12-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine is sourced from PubChem (CID 90076843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).