2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole

C48H42N4O — CID 155606709

IUPAC2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole
SMILESCc1cc2c(cc1C)N(c1cc(Oc3cc(-c4ccccc4)c4c5ccccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c1)CN2c1ccccc1
InChIInChI=1S/C48H42N4O/c1-32-24-43-44(25-33(32)2)51(31-50(43)36-18-10-7-11-19-36)37-26-35(48(3,4)5)27-38(28-37)53-39-29-41(34-16-8-6-9-17-34)47-40-20-12-13-21-42(40)52(45(47)30-39)46-22-14-15-23-49-46/h6-30H,31H2,1-5H3
InChIKeyQPQBLEZHMQJZFL-UHFFFAOYSA-N
MW690.89 g/mol
LogP12.80
Rot. Bonds6

About 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole

2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole (PubChem CID 155606709) has the molecular formula C48H42N4O and a molecular weight of 690.89 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole
PubChem CID155606709
Molecular FormulaC48H42N4O
Molecular Weight690.89 g/mol
Exact Mass690.34
IUPAC Name2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole
SMILESCc1cc2c(cc1C)N(c1cc(Oc3cc(-c4ccccc4)c4c5ccccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c1)CN2c1ccccc1
InChIInChI=1S/C48H42N4O/c1-32-24-43-44(25-33(32)2)51(31-50(43)36-18-10-7-11-19-36)37-26-35(48(3,4)5)27-38(28-37)53-39-29-41(34-16-8-6-9-17-34)47-40-20-12-13-21-42(40)52(45(47)30-39)46-22-14-15-23-49-46/h6-30H,31H2,1-5H3
InChIKeyQPQBLEZHMQJZFL-UHFFFAOYSA-N
XLogP12.80
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)-5-methylphenoxy]-9-pyridin-2-ylcarbazole
CID 155606559
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
6-[3-tert-butyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5H-imidazo[1,2-c]quinazoline
CID 162771880
5-[3-tert-butyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline
CID 162771936
2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651286
CID 167399438
CID 167399438
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
6-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157219317
9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641
2-[3-tert-butyl-5-[3-(3,5-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651750
4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 159559368

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole (CID 155606709) is 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole is Cc1cc2c(cc1C)N(c1cc(Oc3cc(-c4ccccc4)c4c5ccccc5n(-c5ccccn5)c4c3)cc(C(C)(C)C)c1)CN2c1ccccc1.
What is the InChIKey of 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole?
The InChIKey is QPQBLEZHMQJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O/c1-32-24-43-44(25-33(32)2)51(31-50(43)36-18-10-7-11-19-36)37-26-35(48(3,4)5)27-38(28-37)53-39-29-41(34-16-8-6-9-17-34)47-40-20-12-13-21-42(40)52(45(47)30-39)46-22-14-15-23-49-46/h6-30H,31H2,1-5H3.
What are the key properties of 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole?
2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole has a molecular weight of 690.89 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155606709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).