22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene

C77H55N4O+ — CID 177303564

About 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene (PubChem CID 177303564) has the molecular formula C77H55N4O+ and a molecular weight of 1052.31 g/mol. Its IUPAC name is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene.

Molecular Properties

• Compound Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
• PubChem CID: 177303564
• Molecular Formula: C77H55N4O+
• Molecular Weight: 1052.31 g/mol
• Exact Mass: 1051.44
• IUPAC Name: 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cccc(C8(c9ccccc9)c9ccccc9-c9ccccc98)c7)c5-6)c4)cc32)c1
• InChI: InChI=1S/C77H55N4O/c1-76(2,3)52-43-44-78-73(46-52)81-70-39-16-13-33-64(70)65-42-41-56(48-72(65)81)82-55-26-18-25-54(47-55)79-49-80-74-57(34-19-35-66(74)60-29-9-7-27-58(60)59-28-8-10-30-61(59)67-36-20-40-71(79)75(67)80)50-21-17-24-53(45-50)77(51-22-5-4-6-23-51)68-37-14-11-31-62(68)63-32-12-15-38-69(63)77/h4-49H,1-3H3/q+1
• InChIKey: QPBVMWLCTCJEES-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.31
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The IUPAC name of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene (CID 177303564) is 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene.

What is the SMILES notation for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The canonical SMILES for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cccc(C8(c9ccccc9)c9ccccc9-c9ccccc98)c7)c5-6)c4)cc32)c1.

What is the InChIKey of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The InChIKey is QPBVMWLCTCJEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H55N4O/c1-76(2,3)52-43-44-78-73(46-52)81-70-39-16-13-33-64(70)65-42-41-56(48-72(65)81)82-55-26-18-25-54(47-55)79-49-80-74-57(34-19-35-66(74)60-29-9-7-27-58(60)59-28-8-10-30-61(59)67-36-20-40-71(79)75(67)80)50-21-17-24-53(45-50)77(51-22-5-4-6-23-51)68-37-14-11-31-62(68)63-32-12-15-38-69(63)77/h4-49H,1-3H3/q+1.

What are the key properties of 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene has a molecular weight of 1052.31 g/mol, XLogP of 18.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene is sourced from PubChem (CID 177303564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).