CID 174144701

C55H28B5NO3 — CID 174144701

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3oc4cccc(N(c5ccc6c(c5)Oc5ccccc5C65c6ccccc6-c6ccccc65)c5cccc6oc7ccccc7c56)c4c3c2)c([B])c1[B]
InChIInChI=1S/C55H28B5NO3/c56-50-47(51(57)53(59)54(60)52(50)58)29-23-26-42-34(27-29)49-40(18-10-22-45(49)63-42)61(39-17-9-21-44-48(39)33-13-3-7-19-41(33)62-44)30-24-25-38-46(28-30)64-43-20-8-6-16-37(43)55(38)35-14-4-1-11-31(35)32-12-2-5-15-36(32)55/h1-28H
InChIKeyGDVRYYWZMAKSKV-UHFFFAOYSA-N
MW804.89 g/mol
LogP9.06
Rot. Bonds4

About CID 174144701

CID 174144701 (PubChem CID 174144701) has the molecular formula C55H28B5NO3 and a molecular weight of 804.89 g/mol.

Molecular Properties

Compound NameCID 174144701
PubChem CID174144701
Molecular FormulaC55H28B5NO3
Molecular Weight804.89 g/mol
Exact Mass805.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3oc4cccc(N(c5ccc6c(c5)Oc5ccccc5C65c6ccccc6-c6ccccc65)c5cccc6oc7ccccc7c56)c4c3c2)c([B])c1[B]
InChIInChI=1S/C55H28B5NO3/c56-50-47(51(57)53(59)54(60)52(50)58)29-23-26-42-34(27-29)49-40(18-10-22-45(49)63-42)61(39-17-9-21-44-48(39)33-13-3-7-19-41(33)62-44)30-24-25-38-46(28-30)64-43-20-8-6-16-37(43)55(38)35-14-4-1-11-31(35)32-12-2-5-15-36(32)55/h1-28H
InChIKeyGDVRYYWZMAKSKV-UHFFFAOYSA-N
XLogP9.06
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-1-yl-N-(8-phenyldibenzofuran-1-yl)spiro[fluorene-9,9'-xanthene]-2'-amine
CID 169315784
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476554
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476859
4-N-dibenzofuran-1-yl-1-N,1-N-diphenyl-4-N-spiro[fluorene-9,9'-xanthene]-2-ylbenzene-1,4-diamine
CID 166959985
N-dibenzofuran-1-yl-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 138716831
N-(8-phenyldibenzofuran-1-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-amine
CID 176759987
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 176763170
3'-[2-(2-dibenzofuran-1-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297747
N-dibenzofuran-3-yl-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3'-amine
CID 174232918
N-dibenzofuran-3-yl-N-phenylspiro[fluoreno[3,2-b][1]benzofuran-11,9'-xanthene]-1-amine
CID 162771436
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476111
N-dibenzofuran-1-yl-N-(2-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130465181

Frequently Asked Questions

What is the IUPAC name of CID 174144701?
The IUPAC name of CID 174144701 (CID 174144701) is not available.
What is the SMILES notation for CID 174144701?
The canonical SMILES for CID 174144701 is [B]c1c([B])c([B])c(-c2ccc3oc4cccc(N(c5ccc6c(c5)Oc5ccccc5C65c6ccccc6-c6ccccc65)c5cccc6oc7ccccc7c56)c4c3c2)c([B])c1[B].
What is the InChIKey of CID 174144701?
The InChIKey is GDVRYYWZMAKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H28B5NO3/c56-50-47(51(57)53(59)54(60)52(50)58)29-23-26-42-34(27-29)49-40(18-10-22-45(49)63-42)61(39-17-9-21-44-48(39)33-13-3-7-19-41(33)62-44)30-24-25-38-46(28-30)64-43-20-8-6-16-37(43)55(38)35-14-4-1-11-31(35)32-12-2-5-15-36(32)55/h1-28H.
What are the key properties of CID 174144701?
CID 174144701 has a molecular weight of 804.89 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174144701 is sourced from PubChem (CID 174144701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).