CID 134947136

C76H50 — CID 134947136

IUPAC—
SMILESCCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3ccccc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1ccccc1-4
InChIInChI=1S/C76H50/c1-3-5-31-75-59-39-47-25-13-11-23-45(47)37-57(59)69-63-51-29-17-15-27-49(51)61(63)65-53-33-41-19-7-9-21-43(41)35-55(53)67(71(65)73(69)75)68-56-36-44-22-10-8-20-42(44)34-54(56)66-62-50-28-16-18-30-52(50)64(62)70-58-38-46-24-12-14-26-48(46)40-60(58)76(75,32-6-4-2)74(70)72(66)68/h7-30,33-40H,3-6,31-32H2,1-2H3/b68-67-/t75-,76?/m1/s1
InChIKeyNSDUDXSSMCXBFO-HZZIBSEASA-N
MW963.24 g/mol
LogP20.49
Rot. Bonds6

About CID 134947136

CID 134947136 (PubChem CID 134947136) has the molecular formula C76H50 and a molecular weight of 963.24 g/mol.

Molecular Properties

Compound NameCID 134947136
PubChem CID134947136
Molecular FormulaC76H50
Molecular Weight963.24 g/mol
Exact Mass962.39
IUPAC Name—
SMILESCCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3ccccc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1ccccc1-4
InChIInChI=1S/C76H50/c1-3-5-31-75-59-39-47-25-13-11-23-45(47)37-57(59)69-63-51-29-17-15-27-49(51)61(63)65-53-33-41-19-7-9-21-43(41)35-55(53)67(71(65)73(69)75)68-56-36-44-22-10-8-20-42(44)34-54(56)66-62-50-28-16-18-30-52(50)64(62)70-58-38-46-24-12-14-26-48(46)40-60(58)76(75,32-6-4-2)74(70)72(66)68/h7-30,33-40H,3-6,31-32H2,1-2H3/b68-67-/t75-,76?/m1/s1
InChIKeyNSDUDXSSMCXBFO-HZZIBSEASA-N
XLogP20.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.24
LogP ≤ 520.49
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 134947136?
The IUPAC name of CID 134947136 (CID 134947136) is not available.
What is the SMILES notation for CID 134947136?
The canonical SMILES for CID 134947136 is CCCCC12c3cc4ccccc4cc3-c3c4c(c5c(c31)/C(=C1/c3cc6ccccc6cc3-c3c1c1c(c6c3-c3ccccc3-6)-c3cc6ccccc6cc3[C@]12CCCC)c1cc2ccccc2cc1-5)-c1ccccc1-4.
What is the InChIKey of CID 134947136?
The InChIKey is NSDUDXSSMCXBFO-HZZIBSEASA-N. The full InChI is InChI=1S/C76H50/c1-3-5-31-75-59-39-47-25-13-11-23-45(47)37-57(59)69-63-51-29-17-15-27-49(51)61(63)65-53-33-41-19-7-9-21-43(41)35-55(53)67(71(65)73(69)75)68-56-36-44-22-10-8-20-42(44)34-54(56)66-62-50-28-16-18-30-52(50)64(62)70-58-38-46-24-12-14-26-48(46)40-60(58)76(75,32-6-4-2)74(70)72(66)68/h7-30,33-40H,3-6,31-32H2,1-2H3/b68-67-/t75-,76?/m1/s1.
What are the key properties of CID 134947136?
CID 134947136 has a molecular weight of 963.24 g/mol, XLogP of 20.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134947136 is sourced from PubChem (CID 134947136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).