7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene

C92H81N5O — CID 168811641

About 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene

7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene (PubChem CID 168811641) has the molecular formula C92H81N5O and a molecular weight of 1272.69 g/mol. Its IUPAC name is 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
• PubChem CID: 168811641
• Molecular Formula: C92H81N5O
• Molecular Weight: 1272.69 g/mol
• Exact Mass: 1271.64
• IUPAC Name: 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cccc6-c6ccc7c(c6)C(C)(C)CCC7(C)C)c6ccccc65)c4)ccc3c3ccc4c5ccccc5c5ccccc5c5cccc6c7ccccc7n(c56)c4c32)c1
• InChI: InChI=1S/C92H81N5O/c1-88(2,3)59-45-50-93-83(53-59)96-82-55-62(39-40-70(82)74-42-41-73-68-28-15-13-26-66(68)65-25-12-14-27-67(65)71-32-22-33-72-69-29-16-17-34-79(69)97(85(71)72)87(73)86(74)96)98-61-24-20-23-60(54-61)94-56-95(81-36-19-18-35-80(81)94)84-63(57-37-43-75-77(51-57)91(8,9)48-46-89(75,4)5)30-21-31-64(84)58-38-44-76-78(52-58)92(10,11)49-47-90(76,6)7/h12-45,50-55H,46-49H2,1-11H3
• InChIKey: GKDUFROSSDIEQR-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 40.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.69
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene?

The IUPAC name of 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene (CID 168811641) is 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene.

What is the SMILES notation for 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene?

The canonical SMILES for 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene is CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cccc6-c6ccc7c(c6)C(C)(C)CCC7(C)C)c6ccccc65)c4)ccc3c3ccc4c5ccccc5c5ccccc5c5cccc6c7ccccc7n(c56)c4c32)c1.

What is the InChIKey of 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene?

The InChIKey is GKDUFROSSDIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H81N5O/c1-88(2,3)59-45-50-93-83(53-59)96-82-55-62(39-40-70(82)74-42-41-73-68-28-15-13-26-66(68)65-25-12-14-27-67(65)71-32-22-33-72-69-29-16-17-34-79(69)97(85(71)72)87(73)86(74)96)98-61-24-20-23-60(54-61)94-56-95(81-36-19-18-35-80(81)94)84-63(57-37-43-75-77(51-57)91(8,9)48-46-89(75,4)5)30-21-31-64(84)58-38-44-76-78(52-58)92(10,11)49-47-90(76,6)7/h12-45,50-55H,46-49H2,1-11H3.

What are the key properties of 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene?

7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene has a molecular weight of 1272.69 g/mol, XLogP of 23.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-(4-tert-butyl-2-pyridinyl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-2(14),3(11),5(10),6,8,12,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene is sourced from PubChem (CID 168811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).