CID 174071627

C48H25B5O — CID 174071627

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc23)c([B])c1[B]
InChIInChI=1S/C48H25B5O/c49-43-42(44(50)46(52)47(53)45(43)51)41-34-18-7-6-17-33(34)40(32-19-10-14-26-13-4-5-15-30(26)32)35-22-21-28(23-37(35)41)29-24-36(27-11-2-1-3-12-27)48-38(25-29)31-16-8-9-20-39(31)54-48/h1-25H
InChIKeyIVPOELLLLYHONZ-UHFFFAOYSA-N
MW671.79 g/mol
LogP7.68
Rot. Bonds4

About CID 174071627

CID 174071627 (PubChem CID 174071627) has the molecular formula C48H25B5O and a molecular weight of 671.79 g/mol.

Molecular Properties

Compound NameCID 174071627
PubChem CID174071627
Molecular FormulaC48H25B5O
Molecular Weight671.79 g/mol
Exact Mass672.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc23)c([B])c1[B]
InChIInChI=1S/C48H25B5O/c49-43-42(44(50)46(52)47(53)45(43)51)41-34-18-7-6-17-33(34)40(32-19-10-14-26-13-4-5-15-30(26)32)35-22-21-28(23-37(35)41)29-24-36(27-11-2-1-3-12-27)48-38(25-29)31-16-8-9-20-39(31)54-48/h1-25H
InChIKeyIVPOELLLLYHONZ-UHFFFAOYSA-N
XLogP7.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 57.68
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

4-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58323634
ethane;4-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 143986146
2-(10-naphthalen-1-ylanthracen-9-yl)-4-(4-phenylnaphthalen-2-yl)dibenzofuran;2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-7-(6-phenylnaphthalen-2-yl)dibenzofuran
CID 158350567
2-(9,10-dinaphthalen-1-ylanthracen-2-yl)dibenzofuran
CID 58322852
5-[3-[10-naphthalen-1-yl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 163666366
4-[10-[6-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 164758444
11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 88568977
6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 146588752
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568839
2-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58322844
6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 163929828
4-[6-[4-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]phenyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 166928345

Frequently Asked Questions

What is the IUPAC name of CID 174071627?
The IUPAC name of CID 174071627 (CID 174071627) is not available.
What is the SMILES notation for CID 174071627?
The canonical SMILES for CID 174071627 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc23)c([B])c1[B].
What is the InChIKey of CID 174071627?
The InChIKey is IVPOELLLLYHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25B5O/c49-43-42(44(50)46(52)47(53)45(43)51)41-34-18-7-6-17-33(34)40(32-19-10-14-26-13-4-5-15-30(26)32)35-22-21-28(23-37(35)41)29-24-36(27-11-2-1-3-12-27)48-38(25-29)31-16-8-9-20-39(31)54-48/h1-25H.
What are the key properties of CID 174071627?
CID 174071627 has a molecular weight of 671.79 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071627 is sourced from PubChem (CID 174071627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).