CID 134947137

C84H54 — CID 134947137

IUPAC—
SMILESCCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3cc7ccccc7cc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1cc2ccccc2cc1-4
InChIInChI=1S/C84H54/c1-3-5-31-83-67-43-55-29-17-15-27-53(55)41-65(67)77-71-59-35-47-21-9-7-19-45(47)33-57(59)69(71)73-61-37-49-23-11-13-25-51(49)39-63(61)75(79(73)81(77)83)76-64-40-52-26-14-12-24-50(52)38-62(64)74-70-58-34-46-20-8-10-22-48(46)36-60(58)72(70)78-66-42-54-28-16-18-30-56(54)44-68(66)84(83,32-6-4-2)82(78)80(74)76/h7-30,33-44H,3-6,31-32H2,1-2H3/b76-75-/t83-,84?/m1/s1
InChIKeyOFDDLKIQOJBTCY-NJVIWLOASA-N
MW1063.36 g/mol
LogP22.80
Rot. Bonds6

About CID 134947137

CID 134947137 (PubChem CID 134947137) has the molecular formula C84H54 and a molecular weight of 1063.36 g/mol.

Molecular Properties

Compound NameCID 134947137
PubChem CID134947137
Molecular FormulaC84H54
Molecular Weight1063.36 g/mol
Exact Mass1062.42
IUPAC Name—
SMILESCCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3cc7ccccc7cc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1cc2ccccc2cc1-4
InChIInChI=1S/C84H54/c1-3-5-31-83-67-43-55-29-17-15-27-53(55)41-65(67)77-71-59-35-47-21-9-7-19-45(47)33-57(59)69(71)73-61-37-49-23-11-13-25-51(49)39-63(61)75(79(73)81(77)83)76-64-40-52-26-14-12-24-50(52)38-62(64)74-70-58-34-46-20-8-10-22-48(46)36-60(58)72(70)78-66-42-54-28-16-18-30-56(54)44-68(66)84(83,32-6-4-2)82(78)80(74)76/h7-30,33-44H,3-6,31-32H2,1-2H3/b76-75-/t83-,84?/m1/s1
InChIKeyOFDDLKIQOJBTCY-NJVIWLOASA-N
XLogP22.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.36
LogP ≤ 522.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134947137?
The IUPAC name of CID 134947137 (CID 134947137) is not available.
What is the SMILES notation for CID 134947137?
The canonical SMILES for CID 134947137 is CCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3cc7ccccc7cc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1cc2ccccc2cc1-4.
What is the InChIKey of CID 134947137?
The InChIKey is OFDDLKIQOJBTCY-NJVIWLOASA-N. The full InChI is InChI=1S/C84H54/c1-3-5-31-83-67-43-55-29-17-15-27-53(55)41-65(67)77-71-59-35-47-21-9-7-19-45(47)33-57(59)69(71)73-61-37-49-23-11-13-25-51(49)39-63(61)75(79(73)81(77)83)76-64-40-52-26-14-12-24-50(52)38-62(64)74-70-58-34-46-20-8-10-22-48(46)36-60(58)72(70)78-66-42-54-28-16-18-30-56(54)44-68(66)84(83,32-6-4-2)82(78)80(74)76/h7-30,33-44H,3-6,31-32H2,1-2H3/b76-75-/t83-,84?/m1/s1.
What are the key properties of CID 134947137?
CID 134947137 has a molecular weight of 1063.36 g/mol, XLogP of 22.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134947137 is sourced from PubChem (CID 134947137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).