About [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone
[3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 58084718) has the molecular formula C60H39NO2S2
and a molecular weight of 870.11 g/mol. Its IUPAC name is [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone |
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| PubChem CID | 58084718 |
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| Molecular Formula | C60H39NO2S2 |
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| Molecular Weight | 870.11 g/mol |
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| Exact Mass | 869.24 |
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| IUPAC Name | [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone |
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| SMILES | O=C(C1=CC(C(=O)c2ccccc2)CC(n2c3cc(-c4ccc(-c5cccc6ccccc56)s4)ccc3c3ccc(-c4ccc(-c5cccc6ccccc56)s4)cc32)=C1)c1ccccc1 |
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| InChI | InChI=1S/C60H39NO2S2/c62-59(40-15-3-1-4-16-40)44-33-45(60(63)41-17-5-2-6-18-41)35-46(34-44)61-53-36-42(55-29-31-57(64-55)51-23-11-19-38-13-7-9-21-47(38)51)25-27-49(53)50-28-26-43(37-54(50)61)56-30-32-58(65-56)52-24-12-20-39-14-8-10-22-48(39)52/h1-34,36-37,45H,35H2 |
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| InChIKey | GIKUYEYPIKSKPW-UHFFFAOYSA-N |
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| XLogP | 16.44 |
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| TPSA | 39.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 870.11 |
| LogP ≤ 5 | 16.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 58084718) is [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone is O=C(C1=CC(C(=O)c2ccccc2)CC(n2c3cc(-c4ccc(-c5cccc6ccccc56)s4)ccc3c3ccc(-c4ccc(-c5cccc6ccccc56)s4)cc32)=C1)c1ccccc1.
What is the InChIKey of [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is GIKUYEYPIKSKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO2S2/c62-59(40-15-3-1-4-16-40)44-33-45(60(63)41-17-5-2-6-18-41)35-46(34-44)61-53-36-42(55-29-31-57(64-55)51-23-11-19-38-13-7-9-21-47(38)51)25-27-49(53)50-28-26-43(37-54(50)61)56-30-32-58(65-56)52-24-12-20-39-14-8-10-22-48(39)52/h1-34,36-37,45H,35H2.
What are the key properties of [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone?
[3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 870.11 g/mol, XLogP of 16.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 58084718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).