CID 89066331

C75H70N2 — CID 89066331

IUPAC—
SMILESC=CCC1C2=C(CCC=C2)C2(C(/C=C\C(=C)C3=C4C=CC=CC4C(C4C=CC5=C(C4)N=C(/C(C=C)=C/CCC)C(c4ccccc4)N5)c4ccccc43)=C(C)C3(C4=C(C=CCC4)c4ccccc43)c3ccccc32)/C1=C/C
InChIInChI=1S/C75H70N2/c1-7-11-28-50(9-3)72-73(51-29-13-12-14-30-51)76-68-46-44-52(47-69(68)77-72)71-59-36-17-15-34-57(59)70(58-35-16-18-37-60(58)71)48(5)43-45-62-49(6)74(63-38-22-19-32-55(63)56-33-20-23-39-64(56)74)66-41-25-26-42-67(66)75(62)61(10-4)53(27-8-2)54-31-21-24-40-65(54)75/h8-10,12-22,25-26,28-38,41-46,52-53,59,71,73,76H,2-3,5,7,11,23-24,27,39-40,47H2,1,4,6H3/b45-43-,50-28+,61-10+
InChIKeyXLWVQOICVTXXOE-ZHNNLYAASA-N
MW999.40 g/mol
LogP18.35
Rot. Bonds11

About CID 89066331

CID 89066331 (PubChem CID 89066331) has the molecular formula C75H70N2 and a molecular weight of 999.40 g/mol.

Molecular Properties

Compound NameCID 89066331
PubChem CID89066331
Molecular FormulaC75H70N2
Molecular Weight999.40 g/mol
Exact Mass998.55
IUPAC Name—
SMILESC=CCC1C2=C(CCC=C2)C2(C(/C=C\C(=C)C3=C4C=CC=CC4C(C4C=CC5=C(C4)N=C(/C(C=C)=C/CCC)C(c4ccccc4)N5)c4ccccc43)=C(C)C3(C4=C(C=CCC4)c4ccccc43)c3ccccc32)/C1=C/C
InChIInChI=1S/C75H70N2/c1-7-11-28-50(9-3)72-73(51-29-13-12-14-30-51)76-68-46-44-52(47-69(68)77-72)71-59-36-17-15-34-57(59)70(58-35-16-18-37-60(58)71)48(5)43-45-62-49(6)74(63-38-22-19-32-55(63)56-33-20-23-39-64(56)74)66-41-25-26-42-67(66)75(62)61(10-4)53(27-8-2)54-31-21-24-40-65(54)75/h8-10,12-22,25-26,28-38,41-46,52-53,59,71,73,76H,2-3,5,7,11,23-24,27,39-40,47H2,1,4,6H3/b45-43-,50-28+,61-10+
InChIKeyXLWVQOICVTXXOE-ZHNNLYAASA-N
XLogP18.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.40
LogP ≤ 518.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89066331?
The IUPAC name of CID 89066331 (CID 89066331) is not available.
What is the SMILES notation for CID 89066331?
The canonical SMILES for CID 89066331 is C=CCC1C2=C(CCC=C2)C2(C(/C=C\C(=C)C3=C4C=CC=CC4C(C4C=CC5=C(C4)N=C(/C(C=C)=C/CCC)C(c4ccccc4)N5)c4ccccc43)=C(C)C3(C4=C(C=CCC4)c4ccccc43)c3ccccc32)/C1=C/C.
What is the InChIKey of CID 89066331?
The InChIKey is XLWVQOICVTXXOE-ZHNNLYAASA-N. The full InChI is InChI=1S/C75H70N2/c1-7-11-28-50(9-3)72-73(51-29-13-12-14-30-51)76-68-46-44-52(47-69(68)77-72)71-59-36-17-15-34-57(59)70(58-35-16-18-37-60(58)71)48(5)43-45-62-49(6)74(63-38-22-19-32-55(63)56-33-20-23-39-64(56)74)66-41-25-26-42-67(66)75(62)61(10-4)53(27-8-2)54-31-21-24-40-65(54)75/h8-10,12-22,25-26,28-38,41-46,52-53,59,71,73,76H,2-3,5,7,11,23-24,27,39-40,47H2,1,4,6H3/b45-43-,50-28+,61-10+.
What are the key properties of CID 89066331?
CID 89066331 has a molecular weight of 999.40 g/mol, XLogP of 18.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89066331 is sourced from PubChem (CID 89066331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).