CID 174142711

C42H16B10O — CID 174142711

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c4ccccc4c(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc34)c3c(c2)oc2cc4ccccc4cc23)c([B])c1[B]
InChIInChI=1S/C42H16B10O/c43-33-28(34(44)38(48)41(51)37(33)47)19-14-25(30-24-13-17-7-1-2-8-18(17)15-26(24)53-27(30)16-19)29-20-9-3-5-11-22(20)31(23-12-6-4-10-21(23)29)32-35(45)39(49)42(52)40(50)36(32)46/h1-16H
InChIKeyDYFODKLFTKVVPO-UHFFFAOYSA-N
MW644.71 g/mol
LogP-0.02
Rot. Bonds3

About CID 174142711

CID 174142711 (PubChem CID 174142711) has the molecular formula C42H16B10O and a molecular weight of 644.71 g/mol.

Molecular Properties

Compound NameCID 174142711
PubChem CID174142711
Molecular FormulaC42H16B10O
Molecular Weight644.71 g/mol
Exact Mass646.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c4ccccc4c(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc34)c3c(c2)oc2cc4ccccc4cc23)c([B])c1[B]
InChIInChI=1S/C42H16B10O/c43-33-28(34(44)38(48)41(51)37(33)47)19-14-25(30-24-13-17-7-1-2-8-18(17)15-26(24)53-27(30)16-19)29-20-9-3-5-11-22(20)31(23-12-6-4-10-21(23)29)32-35(45)39(49)42(52)40(50)36(32)46/h1-16H
InChIKeyDYFODKLFTKVVPO-UHFFFAOYSA-N
XLogP-0.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.71
LogP ≤ 5-0.02
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

CID 174027215
CID 174027215
1-[1-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[2,3-b][1]benzofuran
CID 170249918
CID 174009857
CID 174009857
1-[10-(3,4-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155203981
CID 174062186
CID 174062186
CID 174138536
CID 174138536
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
2,4-diphenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-yl]-1,3,5-triazine
CID 171757250
CID 174034833
CID 174034833
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155475515
3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170249878

Frequently Asked Questions

What is the IUPAC name of CID 174142711?
The IUPAC name of CID 174142711 (CID 174142711) is not available.
What is the SMILES notation for CID 174142711?
The canonical SMILES for CID 174142711 is [B]c1c([B])c([B])c(-c2cc(-c3c4ccccc4c(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc34)c3c(c2)oc2cc4ccccc4cc23)c([B])c1[B].
What is the InChIKey of CID 174142711?
The InChIKey is DYFODKLFTKVVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H16B10O/c43-33-28(34(44)38(48)41(51)37(33)47)19-14-25(30-24-13-17-7-1-2-8-18(17)15-26(24)53-27(30)16-19)29-20-9-3-5-11-22(20)31(23-12-6-4-10-21(23)29)32-35(45)39(49)42(52)40(50)36(32)46/h1-16H.
What are the key properties of CID 174142711?
CID 174142711 has a molecular weight of 644.71 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174142711 is sourced from PubChem (CID 174142711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).