22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene

C77H54N4O — CID 177303449

About 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene (PubChem CID 177303449) has the molecular formula C77H54N4O and a molecular weight of 1051.31 g/mol. Its IUPAC name is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene.

Molecular Properties

• Compound Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene
• PubChem CID: 177303449
• Molecular Formula: C77H54N4O
• Molecular Weight: 1051.31 g/mol
• Exact Mass: 1050.43
• IUPAC Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7ccccc7c7ccccc7c7cc(-c8ccc9c(c8)-c8ccccc8C98c9ccccc9-c9ccccc98)ccc7c7cccc5c76)c4)cc32)c1
• InChI: InChI=1S/C77H54N4O/c1-76(2,3)50-40-41-78-74(44-50)81-71-32-15-10-26-61(71)62-38-36-53(46-73(62)81)82-52-19-16-18-51(45-52)79-47-80-70-31-14-9-25-60(70)54-20-4-5-21-55(54)64-42-48(34-37-56(64)63-27-17-33-72(79)75(63)80)49-35-39-69-65(43-49)59-24-8-13-30-68(59)77(69)66-28-11-6-22-57(66)58-23-7-12-29-67(58)77/h4-46H,47H2,1-3H3
• InChIKey: PUQHAXOSSCDOJY-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.31
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene?

The IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene (CID 177303449) is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene.

What is the SMILES notation for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene?

The canonical SMILES for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7ccccc7c7ccccc7c7cc(-c8ccc9c(c8)-c8ccccc8C98c9ccccc9-c9ccccc98)ccc7c7cccc5c76)c4)cc32)c1.

What is the InChIKey of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene?

The InChIKey is PUQHAXOSSCDOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H54N4O/c1-76(2,3)50-40-41-78-74(44-50)81-71-32-15-10-26-61(71)62-38-36-53(46-73(62)81)82-52-19-16-18-51(45-52)79-47-80-70-31-14-9-25-60(70)54-20-4-5-21-55(54)64-42-48(34-37-56(64)63-27-17-33-72(79)75(63)80)49-35-39-69-65(43-49)59-24-8-13-30-68(59)77(69)66-28-11-6-22-57(66)58-23-7-12-29-67(58)77/h4-46H,47H2,1-3H3.

What are the key properties of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene?

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene has a molecular weight of 1051.31 g/mol, XLogP of 19.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene is sourced from PubChem (CID 177303449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).