9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile

C73H46N6O — CID 166052982

About 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile

9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile (PubChem CID 166052982) has the molecular formula C73H46N6O and a molecular weight of 1033.27 g/mol. Its IUPAC name is 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile
• PubChem CID: 166052982
• Molecular Formula: C73H46N6O
• Molecular Weight: 1033.27 g/mol
• Exact Mass: 1032.44
• IUPAC Name: 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C#N)ccc6n(-c6cc(-n7c8ccccc8c8ccccc8c8ccccc8c8ccccc87)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C73H46N6O/c74-47-49-37-40-68-65(43-49)64-39-38-55(80-54-24-17-23-52(44-54)76-48-77(70-36-16-15-35-69(70)76)73-56(50-19-3-1-4-20-50)31-18-32-57(73)51-21-5-2-6-22-51)46-71(64)79(68)72-45-53(41-42-75-72)78-66-33-13-11-29-62(66)60-27-9-7-25-58(60)59-26-8-10-28-61(59)63-30-12-14-34-67(63)78/h1-46H/i1D,2D,3D,4D,5D,6D,19D,20D,21D,22D
• InChIKey: LGCFHBJMULZVDI-ASMDVAPPSA-N
• XLogP: 17.73
• TPSA: 64.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.27
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile (CID 166052982) is 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile?

The canonical SMILES for 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C#N)ccc6n(-c6cc(-n7c8ccccc8c8ccccc8c8ccccc8c8ccccc87)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile?

The InChIKey is LGCFHBJMULZVDI-ASMDVAPPSA-N. The full InChI is InChI=1S/C73H46N6O/c74-47-49-37-40-68-65(43-49)64-39-38-55(80-54-24-17-23-52(44-54)76-48-77(70-36-16-15-35-69(70)76)73-56(50-19-3-1-4-20-50)31-18-32-57(73)51-21-5-2-6-22-51)46-71(64)79(68)72-45-53(41-42-75-72)78-66-33-13-11-29-62(66)60-27-9-7-25-58(60)59-26-8-10-28-61(59)63-30-12-14-34-67(63)78/h1-46H/i1D,2D,3D,4D,5D,6D,19D,20D,21D,22D.

What are the key properties of 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile?

9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile has a molecular weight of 1033.27 g/mol, XLogP of 17.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile is sourced from PubChem (CID 166052982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).