CID 174084398

C49H42BN4O2 — CID 174084398

IUPAC—
SMILESC=C/C=C\C(=C)c1nc(/C(C)=C/C(=C\C)c2cccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccc6ncoc6c4-5)cccc23)nc(C(/C=C\C)=C/[B]C)n1
InChIInChI=1S/C49H42BN4O2/c1-9-12-16-29(4)46-52-47(54-48(53-46)33(15-10-2)27-50-8)30(5)25-31(11-3)34-17-13-19-36-37-20-14-18-35(44(37)56-43(34)36)32-21-22-38-40(26-32)49(6,7)39-23-24-41-45(42(38)39)55-28-51-41/h9-28H,1,4H2,2-3,5-8H3/b15-10-,16-12-,30-25+,31-11+,33-27+
InChIKeyRAXKSOVINHWXEW-AMCGTNDWSA-N
MW729.71 g/mol
LogP12.82
Rot. Bonds10

About CID 174084398

CID 174084398 (PubChem CID 174084398) has the molecular formula C49H42BN4O2 and a molecular weight of 729.71 g/mol.

Molecular Properties

Compound NameCID 174084398
PubChem CID174084398
Molecular FormulaC49H42BN4O2
Molecular Weight729.71 g/mol
Exact Mass729.34
IUPAC Name—
SMILESC=C/C=C\C(=C)c1nc(/C(C)=C/C(=C\C)c2cccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccc6ncoc6c4-5)cccc23)nc(C(/C=C\C)=C/[B]C)n1
InChIInChI=1S/C49H42BN4O2/c1-9-12-16-29(4)46-52-47(54-48(53-46)33(15-10-2)27-50-8)30(5)25-31(11-3)34-17-13-19-36-37-20-14-18-35(44(37)56-43(34)36)32-21-22-38-40(26-32)49(6,7)39-23-24-41-45(42(38)39)55-28-51-41/h9-28H,1,4H2,2-3,5-8H3/b15-10-,16-12-,30-25+,31-11+,33-27+
InChIKeyRAXKSOVINHWXEW-AMCGTNDWSA-N
XLogP12.82
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174083981
5-(9,9-dimethyl-7-triphenylen-2-ylfluoren-2-yl)-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 163474399
4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)dibenzofuran
CID 87688488
4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine
CID 144864318
10-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]benzo[h]quinoline
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CID 168832486
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651128
10-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphtho[1,2-b][1]benzofuran
CID 122426066
2-(4-dibenzofuran-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 67888519
9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-3-[(3Z,5E)-5-naphthalen-1-ylhepta-1,3,5-trien-2-yl]carbazole
CID 134511638
2-dibenzofuran-4-yl-4-[3-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602751

Frequently Asked Questions

What is the IUPAC name of CID 174084398?
The IUPAC name of CID 174084398 (CID 174084398) is not available.
What is the SMILES notation for CID 174084398?
The canonical SMILES for CID 174084398 is C=C/C=C\C(=C)c1nc(/C(C)=C/C(=C\C)c2cccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccc6ncoc6c4-5)cccc23)nc(C(/C=C\C)=C/[B]C)n1.
What is the InChIKey of CID 174084398?
The InChIKey is RAXKSOVINHWXEW-AMCGTNDWSA-N. The full InChI is InChI=1S/C49H42BN4O2/c1-9-12-16-29(4)46-52-47(54-48(53-46)33(15-10-2)27-50-8)30(5)25-31(11-3)34-17-13-19-36-37-20-14-18-35(44(37)56-43(34)36)32-21-22-38-40(26-32)49(6,7)39-23-24-41-45(42(38)39)55-28-51-41/h9-28H,1,4H2,2-3,5-8H3/b15-10-,16-12-,30-25+,31-11+,33-27+.
What are the key properties of CID 174084398?
CID 174084398 has a molecular weight of 729.71 g/mol, XLogP of 12.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174084398 is sourced from PubChem (CID 174084398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).