CID 174010366

C46H20B8O — CID 174010366

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cccc4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4cc(-c5ccc6oc7ccccc7c6c5)ccc4c3)c2c1[B]
InChIInChI=1S/C46H20B8O/c47-39-35-33(26-15-14-22-18-23(12-13-24(22)19-26)25-16-17-32-30(20-25)28-9-3-4-11-31(28)55-32)36-38(42(50)46(54)44(52)40(36)48)34(37(35)41(49)45(53)43(39)51)29-10-5-7-21-6-1-2-8-27(21)29/h1-20H
InChIKeyZOTVWLBZXSUWML-UHFFFAOYSA-N
MW675.16 g/mol
LogP3.55
Rot. Bonds3

About CID 174010366

CID 174010366 (PubChem CID 174010366) has the molecular formula C46H20B8O and a molecular weight of 675.16 g/mol.

Molecular Properties

Compound NameCID 174010366
PubChem CID174010366
Molecular FormulaC46H20B8O
Molecular Weight675.16 g/mol
Exact Mass676.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cccc4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4cc(-c5ccc6oc7ccccc7c6c5)ccc4c3)c2c1[B]
InChIInChI=1S/C46H20B8O/c47-39-35-33(26-15-14-22-18-23(12-13-24(22)19-26)25-16-17-32-30(20-25)28-9-3-4-11-31(28)55-32)36-38(42(50)46(54)44(52)40(36)48)34(37(35)41(49)45(53)43(39)51)29-10-5-7-21-6-1-2-8-27(21)29/h1-20H
InChIKeyZOTVWLBZXSUWML-UHFFFAOYSA-N
XLogP3.55
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427142
CID 168994111
CID 168994111
2-[10-[7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448218
2-(1,2,3,4,5,6,7,8-octamethyl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 167651141
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
CID 174028643
CID 174028643
2-(9,10-dinaphthalen-1-ylanthracen-2-yl)dibenzofuran
CID 58322852
CID 170723482
CID 170723482
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;2-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167561515
2-[4-(3-naphthalen-1-yl-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58323246
9-naphthalen-1-yl-10-naphtho[2,3-b][1]benzofuran-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 160732184
CID 174034888
CID 174034888

Frequently Asked Questions

What is the IUPAC name of CID 174010366?
The IUPAC name of CID 174010366 (CID 174010366) is not available.
What is the SMILES notation for CID 174010366?
The canonical SMILES for CID 174010366 is [B]c1c([B])c([B])c2c(-c3cccc4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4cc(-c5ccc6oc7ccccc7c6c5)ccc4c3)c2c1[B].
What is the InChIKey of CID 174010366?
The InChIKey is ZOTVWLBZXSUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H20B8O/c47-39-35-33(26-15-14-22-18-23(12-13-24(22)19-26)25-16-17-32-30(20-25)28-9-3-4-11-31(28)55-32)36-38(42(50)46(54)44(52)40(36)48)34(37(35)41(49)45(53)43(39)51)29-10-5-7-21-6-1-2-8-27(21)29/h1-20H.
What are the key properties of CID 174010366?
CID 174010366 has a molecular weight of 675.16 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174010366 is sourced from PubChem (CID 174010366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).