2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole

C50H46N4O — CID 155652581

IUPAC2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
SMILESCC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c6c(-c7ccccc7)cccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
InChIInChI=1S/C50H46N4O/c1-49(2,3)35-17-12-18-37(29-35)52-33-53(44-23-11-10-22-43(44)52)38-19-13-20-39(31-38)55-40-25-26-42-46(32-40)54(47-30-36(27-28-51-47)50(4,5)6)45-24-14-21-41(48(42)45)34-15-8-7-9-16-34/h7-32H,33H2,1-6H3
InChIKeyQORMXYQJVXCXMM-UHFFFAOYSA-N
MW718.95 g/mol
LogP13.48
Rot. Bonds6

About 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole (PubChem CID 155652581) has the molecular formula C50H46N4O and a molecular weight of 718.95 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole.

Molecular Properties

Compound Name2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
PubChem CID155652581
Molecular FormulaC50H46N4O
Molecular Weight718.95 g/mol
Exact Mass718.37
IUPAC Name2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
SMILESCC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c6c(-c7ccccc7)cccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
InChIInChI=1S/C50H46N4O/c1-49(2,3)35-17-12-18-37(29-35)52-33-53(44-23-11-10-22-43(44)52)38-19-13-20-39(31-38)55-40-25-26-42-46(32-40)54(47-30-36(27-28-51-47)50(4,5)6)45-24-14-21-41(48(42)45)34-15-8-7-9-16-34/h7-32H,33H2,1-6H3
InChIKeyQORMXYQJVXCXMM-UHFFFAOYSA-N
XLogP13.48
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652553
9-(4-tert-butyl-2-pyridinyl)-5-(2-phenylpropan-2-yl)-2-[3-[3-[3-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 158114989
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-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 177075875
3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
22-[3-[9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-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 177075632
6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 171576300
5-tert-butyl-2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155623052
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
2-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 155652686
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
CID 158433683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole?
The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole (CID 155652581) is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole.
What is the SMILES notation for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole?
The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole is CC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c6c(-c7ccccc7)cccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.
What is the InChIKey of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole?
The InChIKey is QORMXYQJVXCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N4O/c1-49(2,3)35-17-12-18-37(29-35)52-33-53(44-23-11-10-22-43(44)52)38-19-13-20-39(31-38)55-40-25-26-42-46(32-40)54(47-30-36(27-28-51-47)50(4,5)6)45-24-14-21-41(48(42)45)34-15-8-7-9-16-34/h7-32H,33H2,1-6H3.
What are the key properties of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole?
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole has a molecular weight of 718.95 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole is sourced from PubChem (CID 155652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).