10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde

C49H34N4O2 — CID 143667805

IUPAC10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde
SMILESCc1ccc(C=O)c2c(-c3nc4ccccc4n3C)ccc(-c3ccc4c5ccc(C=O)c6c(C7Nc8ccccc8N7C)ccc(c7cccc3c47)c65)c12
InChIInChI=1S/C49H34N4O2/c1-27-15-16-28(25-54)44-37(48-50-39-11-4-6-13-41(39)52(48)2)23-21-33(43(27)44)30-19-20-34-35-18-17-29(26-55)45-38(49-51-40-12-5-7-14-42(40)53(49)3)24-22-36(47(35)45)32-10-8-9-31(30)46(32)34/h4-26,49,51H,1-3H3
InChIKeyCUHSZDIOCBQIIG-UHFFFAOYSA-N
MW710.84 g/mol
LogP11.61
Rot. Bonds5

About 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde

10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde (PubChem CID 143667805) has the molecular formula C49H34N4O2 and a molecular weight of 710.84 g/mol. Its IUPAC name is 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde.

Molecular Properties

Compound Name10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde
PubChem CID143667805
Molecular FormulaC49H34N4O2
Molecular Weight710.84 g/mol
Exact Mass710.27
IUPAC Name10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde
SMILESCc1ccc(C=O)c2c(-c3nc4ccccc4n3C)ccc(-c3ccc4c5ccc(C=O)c6c(C7Nc8ccccc8N7C)ccc(c7cccc3c47)c65)c12
InChIInChI=1S/C49H34N4O2/c1-27-15-16-28(25-54)44-37(48-50-39-11-4-6-13-41(39)52(48)2)23-21-33(43(27)44)30-19-20-34-35-18-17-29(26-55)45-38(49-51-40-12-5-7-14-42(40)53(49)3)24-22-36(47(35)45)32-10-8-9-31(30)46(32)34/h4-26,49,51H,1-3H3
InChIKeyCUHSZDIOCBQIIG-UHFFFAOYSA-N
XLogP11.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde?
The IUPAC name of 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde (CID 143667805) is 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde.
What is the SMILES notation for 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde?
The canonical SMILES for 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde is Cc1ccc(C=O)c2c(-c3nc4ccccc4n3C)ccc(-c3ccc4c5ccc(C=O)c6c(C7Nc8ccccc8N7C)ccc(c7cccc3c47)c65)c12.
What is the InChIKey of 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde?
The InChIKey is CUHSZDIOCBQIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4O2/c1-27-15-16-28(25-54)44-37(48-50-39-11-4-6-13-41(39)52(48)2)23-21-33(43(27)44)30-19-20-34-35-18-17-29(26-55)45-38(49-51-40-12-5-7-14-42(40)53(49)3)24-22-36(47(35)45)32-10-8-9-31(30)46(32)34/h4-26,49,51H,1-3H3.
What are the key properties of 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde?
10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde has a molecular weight of 710.84 g/mol, XLogP of 11.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-formyl-8-methyl-4-(1-methylbenzimidazol-2-yl)naphthalen-1-yl]-4-(3-methyl-1,2-dihydrobenzimidazol-2-yl)perylene-3-carbaldehyde is sourced from PubChem (CID 143667805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).