18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

C84H71N5O — CID 177075773

About 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene

18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (PubChem CID 177075773) has the molecular formula C84H71N5O and a molecular weight of 1166.53 g/mol. Its IUPAC name is 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• PubChem CID: 177075773
• Molecular Formula: C84H71N5O
• Molecular Weight: 1166.53 g/mol
• Exact Mass: 1165.57
• IUPAC Name: 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)CN6c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C84H71N5O/c1-82(2,3)56-37-35-53(36-38-56)54-45-55(47-58(46-54)84(7,8)9)63-29-19-30-71-66-25-12-10-23-64(66)65-24-11-13-26-67(65)72-31-20-34-77-81(72)87(80(63)71)52-86(77)59-21-18-22-61(49-59)90-62-40-41-70-73-50-60(88-74-32-16-14-27-68(74)69-28-15-17-33-75(69)88)39-42-76(73)89(78(70)51-62)79-48-57(43-44-85-79)83(4,5)6/h10-51H,52H2,1-9H3
• InChIKey: RIHGCRDMOSTZTB-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.53
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The IUPAC name of 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene (CID 177075773) is 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene.

What is the SMILES notation for 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The canonical SMILES for 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is CC(C)(C)c1ccc(-c2cc(-c3cccc4c5ccccc5c5ccccc5c5cccc6c5n(c34)CN6c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

The InChIKey is RIHGCRDMOSTZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H71N5O/c1-82(2,3)56-37-35-53(36-38-56)54-45-55(47-58(46-54)84(7,8)9)63-29-19-30-71-66-25-12-10-23-64(66)65-24-11-13-26-67(65)72-31-20-34-77-81(72)87(80(63)71)52-86(77)59-21-18-22-61(49-59)90-62-40-41-70-73-50-60(88-74-32-16-14-27-68(74)69-28-15-17-33-75(69)88)39-42-76(73)89(78(70)51-62)79-48-57(43-44-85-79)83(4,5)6/h10-51H,52H2,1-9H3.

What are the key properties of 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene?

18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene has a molecular weight of 1166.53 g/mol, XLogP of 22.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene is sourced from PubChem (CID 177075773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).