1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one

C61H57N3O — CID 58695322

IUPAC1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one
SMILESCCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(C(=O)CCCCCc5cccc(-c6ccccn6)c5)ccc43)cc2)cc1
InChIInChI=1S/C61H57N3O/c1-2-3-4-5-6-8-19-45-28-38-59-54(42-45)52-22-11-13-25-57(52)63(59)50-34-29-46(30-35-50)47-31-36-51(37-32-47)64-58-26-14-12-23-53(58)55-43-49(33-39-60(55)64)61(65)27-10-7-9-18-44-20-17-21-48(41-44)56-24-15-16-40-62-56/h11-17,20-26,28-43H,2-10,18-19,27H2,1H3
InChIKeyAVAFFURRDCLIDB-UHFFFAOYSA-N
MW848.15 g/mol
LogP16.50
Rot. Bonds18

About 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one

1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one (PubChem CID 58695322) has the molecular formula C61H57N3O and a molecular weight of 848.15 g/mol. Its IUPAC name is 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one
PubChem CID58695322
Molecular FormulaC61H57N3O
Molecular Weight848.15 g/mol
Exact Mass847.45
IUPAC Name1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one
SMILESCCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(C(=O)CCCCCc5cccc(-c6ccccn6)c5)ccc43)cc2)cc1
InChIInChI=1S/C61H57N3O/c1-2-3-4-5-6-8-19-45-28-38-59-54(42-45)52-22-11-13-25-57(52)63(59)50-34-29-46(30-35-50)47-31-36-51(37-32-47)64-58-26-14-12-23-53(58)55-43-49(33-39-60(55)64)61(65)27-10-7-9-18-44-20-17-21-48(41-44)56-24-15-16-40-62-56/h11-17,20-26,28-43H,2-10,18-19,27H2,1H3
InChIKeyAVAFFURRDCLIDB-UHFFFAOYSA-N
XLogP16.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.15
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(1-hexyl-1H-indol-3-yl)-1-naphthalenylmethanone
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AM-1248
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CID 44397502
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Jwh-072
CID 45271208
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CID 5327658
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CID 5327671
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CID 5327690

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one?
The IUPAC name of 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one (CID 58695322) is 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one.
What is the SMILES notation for 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one?
The canonical SMILES for 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one is CCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(C(=O)CCCCCc5cccc(-c6ccccn6)c5)ccc43)cc2)cc1.
What is the InChIKey of 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one?
The InChIKey is AVAFFURRDCLIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N3O/c1-2-3-4-5-6-8-19-45-28-38-59-54(42-45)52-22-11-13-25-57(52)63(59)50-34-29-46(30-35-50)47-31-36-51(37-32-47)64-58-26-14-12-23-53(58)55-43-49(33-39-60(55)64)61(65)27-10-7-9-18-44-20-17-21-48(41-44)56-24-15-16-40-62-56/h11-17,20-26,28-43H,2-10,18-19,27H2,1H3.
What are the key properties of 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one?
1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one has a molecular weight of 848.15 g/mol, XLogP of 16.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-[4-(3-octylcarbazol-9-yl)phenyl]phenyl]carbazol-3-yl]-6-(3-pyridin-2-ylphenyl)hexan-1-one is sourced from PubChem (CID 58695322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).