CID 177000671

C60H69B — CID 177000671

IUPAC—
SMILESC=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(C(=C(/C)C2=CCCC=C2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]C(=C)/C=C\C
InChIInChI=1S/C48H44.C5H7B.C5H12.C2H6/c1-5-20-37(6-2)48-44(40-25-15-9-16-26-40)29-19-30-45(48)41-31-33-43(34-32-41)47(36(4)39-23-13-8-14-24-39)46(42-27-17-10-18-28-42)35(3)38-21-11-7-12-22-38;1-3-4-5(2)6;1-5(2,3)4;1-2/h5-7,10-13,15,17-34H,1-2,8-9,14,16H2,3-4H3;3-4H,2H2,1H3;1-4H3;1-2H3/b37-20+,46-35+,47-36+;4-3-;;
InChIKeyYETCBSJQIYLYCJ-AUSLZXJBSA-N
MW801.02 g/mol
LogP17.85
Rot. Bonds11

About CID 177000671

CID 177000671 (PubChem CID 177000671) has the molecular formula C60H69B and a molecular weight of 801.02 g/mol.

Molecular Properties

Compound NameCID 177000671
PubChem CID177000671
Molecular FormulaC60H69B
Molecular Weight801.02 g/mol
Exact Mass800.55
IUPAC Name—
SMILESC=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(C(=C(/C)C2=CCCC=C2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]C(=C)/C=C\C
InChIInChI=1S/C48H44.C5H7B.C5H12.C2H6/c1-5-20-37(6-2)48-44(40-25-15-9-16-26-40)29-19-30-45(48)41-31-33-43(34-32-41)47(36(4)39-23-13-8-14-24-39)46(42-27-17-10-18-28-42)35(3)38-21-11-7-12-22-38;1-3-4-5(2)6;1-5(2,3)4;1-2/h5-7,10-13,15,17-34H,1-2,8-9,14,16H2,3-4H3;3-4H,2H2,1H3;1-4H3;1-2H3/b37-20+,46-35+,47-36+;4-3-;;
InChIKeyYETCBSJQIYLYCJ-AUSLZXJBSA-N
XLogP17.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.02
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177000671?
The IUPAC name of CID 177000671 (CID 177000671) is not available.
What is the SMILES notation for CID 177000671?
The canonical SMILES for CID 177000671 is C=C/C=C(\C=C)c1c(C2=CCCC=C2)cccc1-c1ccc(C(=C(/C)C2=CCCC=C2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]C(=C)/C=C\C.
What is the InChIKey of CID 177000671?
The InChIKey is YETCBSJQIYLYCJ-AUSLZXJBSA-N. The full InChI is InChI=1S/C48H44.C5H7B.C5H12.C2H6/c1-5-20-37(6-2)48-44(40-25-15-9-16-26-40)29-19-30-45(48)41-31-33-43(34-32-41)47(36(4)39-23-13-8-14-24-39)46(42-27-17-10-18-28-42)35(3)38-21-11-7-12-22-38;1-3-4-5(2)6;1-5(2,3)4;1-2/h5-7,10-13,15,17-34H,1-2,8-9,14,16H2,3-4H3;3-4H,2H2,1H3;1-4H3;1-2H3/b37-20+,46-35+,47-36+;4-3-;;.
What are the key properties of CID 177000671?
CID 177000671 has a molecular weight of 801.02 g/mol, XLogP of 17.85, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177000671 is sourced from PubChem (CID 177000671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).