3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene

C58H46N4O — CID 168811556

About 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene

3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene (PubChem CID 168811556) has the molecular formula C58H46N4O and a molecular weight of 815.03 g/mol. Its IUPAC name is 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene.

Molecular Properties

• Compound Name: 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene
• PubChem CID: 168811556
• Molecular Formula: C58H46N4O
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.37
• IUPAC Name: 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c7c(nc6c5c4)-c4c(cccc4C(C)(C)C)-c4ccccc4-c4ccccc4-7)cc32)c1
• InChI: InChI=1S/C58H46N4O/c1-57(2,3)35-30-31-59-52(32-35)61-49-24-13-12-20-43(49)44-29-27-37(34-51(44)61)63-36-26-28-41-42-19-11-14-25-50(42)62-55-46-21-10-9-18-40(46)38-16-7-8-17-39(38)45-22-15-23-48(58(4,5)6)53(45)54(55)60-56(62)47(41)33-36/h7-34H,1-6H3/b40-38-,45-39-,54-53-,55-46+
• InChIKey: ZFGPHDSCAOFDKL-KAQLYPFKSA-N
• XLogP: 15.50
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene?

The IUPAC name of 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene (CID 168811556) is 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene.

What is the SMILES notation for 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene?

The canonical SMILES for 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c7c(nc6c5c4)-c4c(cccc4C(C)(C)C)-c4ccccc4-c4ccccc4-7)cc32)c1.

What is the InChIKey of 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene?

The InChIKey is ZFGPHDSCAOFDKL-KAQLYPFKSA-N. The full InChI is InChI=1S/C58H46N4O/c1-57(2,3)35-30-31-59-52(32-35)61-49-24-13-12-20-43(49)44-29-27-37(34-51(44)61)63-36-26-28-41-42-19-11-14-25-50(42)62-55-46-21-10-9-18-40(46)38-16-7-8-17-39(38)45-22-15-23-48(58(4,5)6)53(45)54(55)60-56(62)47(41)33-36/h7-34H,1-6H3/b40-38-,45-39-,54-53-,55-46+.

What are the key properties of 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene?

3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene has a molecular weight of 815.03 g/mol, XLogP of 15.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene is sourced from PubChem (CID 168811556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).