CID 174011841

C54H34B2O4 — CID 174011841

IUPAC—
SMILES[B]c1c([B])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6ccc(C7=C(c8ccc9ccccc9c8)C=CCC7)cc6)cc5c34)c3ccccc23)c(O)c(O)c1O
InChIInChI=1S/C54H34B2O4/c55-50-49(52(57)54(59)53(58)51(50)56)48-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)48)42-18-9-19-45-47(42)43-29-34(26-27-44(43)60-45)31-20-23-32(24-21-31)36-12-3-4-13-37(36)35-25-22-30-10-1-2-11-33(30)28-35/h1-2,4-11,13-29,57-59H,3,12H2
InChIKeyDEGDOQQNDGGERC-UHFFFAOYSA-N
MW768.49 g/mol
LogP12.01
Rot. Bonds5

About CID 174011841

CID 174011841 (PubChem CID 174011841) has the molecular formula C54H34B2O4 and a molecular weight of 768.49 g/mol.

Molecular Properties

Compound NameCID 174011841
PubChem CID174011841
Molecular FormulaC54H34B2O4
Molecular Weight768.49 g/mol
Exact Mass768.26
IUPAC Name—
SMILES[B]c1c([B])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6ccc(C7=C(c8ccc9ccccc9c8)C=CCC7)cc6)cc5c34)c3ccccc23)c(O)c(O)c1O
InChIInChI=1S/C54H34B2O4/c55-50-49(52(57)54(59)53(58)51(50)56)48-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)48)42-18-9-19-45-47(42)43-29-34(26-27-44(43)60-45)31-20-23-32(24-21-31)36-12-3-4-13-37(36)35-25-22-30-10-1-2-11-33(30)28-35/h1-2,4-11,13-29,57-59H,3,12H2
InChIKeyDEGDOQQNDGGERC-UHFFFAOYSA-N
XLogP12.01
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.49
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 168994111
4-(10-naphthalen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167187041
2-(2-naphthalen-2-ylcyclohexa-1,3-dien-1-yl)-6-(2-naphthalen-1-ylphenyl)anthracene
CID 143886257
6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163683547
1-[10-[7-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
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1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
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8-phenyl-1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 174167530
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427327
7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449377
1-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
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Frequently Asked Questions

What is the IUPAC name of CID 174011841?
The IUPAC name of CID 174011841 (CID 174011841) is not available.
What is the SMILES notation for CID 174011841?
The canonical SMILES for CID 174011841 is [B]c1c([B])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6ccc(C7=C(c8ccc9ccccc9c8)C=CCC7)cc6)cc5c34)c3ccccc23)c(O)c(O)c1O.
What is the InChIKey of CID 174011841?
The InChIKey is DEGDOQQNDGGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34B2O4/c55-50-49(52(57)54(59)53(58)51(50)56)48-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)48)42-18-9-19-45-47(42)43-29-34(26-27-44(43)60-45)31-20-23-32(24-21-31)36-12-3-4-13-37(36)35-25-22-30-10-1-2-11-33(30)28-35/h1-2,4-11,13-29,57-59H,3,12H2.
What are the key properties of CID 174011841?
CID 174011841 has a molecular weight of 768.49 g/mol, XLogP of 12.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174011841 is sourced from PubChem (CID 174011841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).