CID 135427083

C104H50N8 — CID 135427083

IUPAC—
SMILESC(#Cc1cc2cc3c(cc2cc1C#C[C]1[CH][CH][CH][CH]1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5cc(C#C[C]6[CH][CH][CH][CH]6)c(C#C[C]6[CH][CH][CH][CH]6)cc5cc41)-c1cc4cc(C#C[C]5[CH][CH][CH][CH]5)c(C#C[C]5[CH][CH][CH][CH]5)cc4cc1-3)c1cc3cc(C#C[C]4[CH][CH][CH][CH]4)c(C#C[C]4[CH][CH][CH][CH]4)cc3cc21)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C104H50N8/c1-2-18-65(17-1)33-41-73-49-81-57-89-90(58-82(81)50-74(73)42-34-66-19-3-4-20-66)98-105-97(89)109-99-91-59-83-51-75(43-35-67-21-5-6-22-67)76(44-36-68-23-7-8-24-68)52-84(83)60-92(91)101(106-99)111-103-95-63-87-55-79(47-39-71-29-13-14-30-71)80(48-40-72-31-15-16-32-72)56-88(87)64-96(95)104(108-103)112-102-94-62-86-54-78(46-38-70-27-11-12-28-70)77(45-37-69-25-9-10-26-69)53-85(86)61-93(94)100(107-102)110-98/h1-32,49-64H,(H2,105,106,107,108,109,110,111,112)
InChIKeyWWEPKBWVKPCXKQ-UHFFFAOYSA-N
MW1411.60 g/mol
LogP17.54
Rot. Bonds

About CID 135427083

CID 135427083 (PubChem CID 135427083) has the molecular formula C104H50N8 and a molecular weight of 1411.60 g/mol.

Molecular Properties

Compound NameCID 135427083
PubChem CID135427083
Molecular FormulaC104H50N8
Molecular Weight1411.60 g/mol
Exact Mass1410.42
IUPAC Name—
SMILESC(#Cc1cc2cc3c(cc2cc1C#C[C]1[CH][CH][CH][CH]1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5cc(C#C[C]6[CH][CH][CH][CH]6)c(C#C[C]6[CH][CH][CH][CH]6)cc5cc41)-c1cc4cc(C#C[C]5[CH][CH][CH][CH]5)c(C#C[C]5[CH][CH][CH][CH]5)cc4cc1-3)c1cc3cc(C#C[C]4[CH][CH][CH][CH]4)c(C#C[C]4[CH][CH][CH][CH]4)cc3cc21)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C104H50N8/c1-2-18-65(17-1)33-41-73-49-81-57-89-90(58-82(81)50-74(73)42-34-66-19-3-4-20-66)98-105-97(89)109-99-91-59-83-51-75(43-35-67-21-5-6-22-67)76(44-36-68-23-7-8-24-68)52-84(83)60-92(91)101(106-99)111-103-95-63-87-55-79(47-39-71-29-13-14-30-71)80(48-40-72-31-15-16-32-72)56-88(87)64-96(95)104(108-103)112-102-94-62-86-54-78(46-38-70-27-11-12-28-70)77(45-37-69-25-9-10-26-69)53-85(86)61-93(94)100(107-102)110-98/h1-32,49-64H,(H2,105,106,107,108,109,110,111,112)
InChIKeyWWEPKBWVKPCXKQ-UHFFFAOYSA-N
XLogP17.54
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.60
LogP ≤ 517.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135427083?
The IUPAC name of CID 135427083 (CID 135427083) is not available.
What is the SMILES notation for CID 135427083?
The canonical SMILES for CID 135427083 is C(#Cc1cc2cc3c(cc2cc1C#C[C]1[CH][CH][CH][CH]1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5cc(C#C[C]6[CH][CH][CH][CH]6)c(C#C[C]6[CH][CH][CH][CH]6)cc5cc41)-c1cc4cc(C#C[C]5[CH][CH][CH][CH]5)c(C#C[C]5[CH][CH][CH][CH]5)cc4cc1-3)c1cc3cc(C#C[C]4[CH][CH][CH][CH]4)c(C#C[C]4[CH][CH][CH][CH]4)cc3cc21)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 135427083?
The InChIKey is WWEPKBWVKPCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H50N8/c1-2-18-65(17-1)33-41-73-49-81-57-89-90(58-82(81)50-74(73)42-34-66-19-3-4-20-66)98-105-97(89)109-99-91-59-83-51-75(43-35-67-21-5-6-22-67)76(44-36-68-23-7-8-24-68)52-84(83)60-92(91)101(106-99)111-103-95-63-87-55-79(47-39-71-29-13-14-30-71)80(48-40-72-31-15-16-32-72)56-88(87)64-96(95)104(108-103)112-102-94-62-86-54-78(46-38-70-27-11-12-28-70)77(45-37-69-25-9-10-26-69)53-85(86)61-93(94)100(107-102)110-98/h1-32,49-64H,(H2,105,106,107,108,109,110,111,112).
What are the key properties of CID 135427083?
CID 135427083 has a molecular weight of 1411.60 g/mol, XLogP of 17.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135427083 is sourced from PubChem (CID 135427083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).