9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C66H56N4O — CID 176596484

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cccc7c6-c6cc8c(cc6-c6ccccc6-c6ccccc6-7)C(C)(C)CCC8(C)C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C66H56N4O/c1-64(2,3)42-32-35-67-62(36-42)70-57-26-13-12-24-50(57)51-31-30-45(38-61(51)70)71-44-19-16-18-43(37-44)68-41-69(59-28-15-14-27-58(59)68)60-29-17-25-52-48-22-10-8-20-46(48)47-21-9-11-23-49(47)53-39-55-56(40-54(53)63(52)60)66(6,7)34-33-65(55,4)5/h8-32,35-40H,33-34H2,1-7H3/b47-46-,52-48-,53-49-,63-54+
InChIKeyNICLATYLOBKXHI-JJHTYRRNSA-N
MW921.20 g/mol
LogP16.62
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 176596484) has the molecular formula C66H56N4O and a molecular weight of 921.20 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
PubChem CID176596484
Molecular FormulaC66H56N4O
Molecular Weight921.20 g/mol
Exact Mass920.45
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cccc7c6-c6cc8c(cc6-c6ccccc6-c6ccccc6-7)C(C)(C)CCC8(C)C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C66H56N4O/c1-64(2,3)42-32-35-67-62(36-42)70-57-26-13-12-24-50(57)51-31-30-45(38-61(51)70)71-44-19-16-18-43(37-44)68-41-69(59-28-15-14-27-58(59)68)60-29-17-25-52-48-22-10-8-20-46(48)47-21-9-11-23-49(47)53-39-55-56(40-54(53)63(52)60)66(6,7)34-33-65(55,4)5/h8-32,35-40H,33-34H2,1-7H3/b47-46-,52-48-,53-49-,63-54+
InChIKeyNICLATYLOBKXHI-JJHTYRRNSA-N
XLogP16.62
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596531
CID 171731765
CID 171731765
CID 171047948
CID 171047948
CID 171731630
CID 171731630
8-[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]-11-(4-tert-butyl-2-pyridinyl)-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5(10),6,8,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811499
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176596470
CID 171047708
CID 171047708
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
CID 171047896
CID 171047896
CID 177303491
CID 177303491

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 176596484) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cccc7c6-c6cc8c(cc6-c6ccccc6-c6ccccc6-7)C(C)(C)CCC8(C)C)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?
The InChIKey is NICLATYLOBKXHI-JJHTYRRNSA-N. The full InChI is InChI=1S/C66H56N4O/c1-64(2,3)42-32-35-67-62(36-42)70-57-26-13-12-24-50(57)51-31-30-45(38-61(51)70)71-44-19-16-18-43(37-44)68-41-69(59-28-15-14-27-58(59)68)60-29-17-25-52-48-22-10-8-20-46(48)47-21-9-11-23-49(47)53-39-55-56(40-54(53)63(52)60)66(6,7)34-33-65(55,4)5/h8-32,35-40H,33-34H2,1-7H3/b47-46-,52-48-,53-49-,63-54+.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 921.20 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 176596484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).