CID 134915853

C80H40N8OV — CID 134915853

IUPAC—
SMILESO=[V+2].c1ccc2c(c1)c1ccccc1c1cc3c(cc21)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c6ccccc6c6ccccc6c5cc41)-c1cc4c5ccccc5c5ccccc5c4cc1-3)c1cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C80H40N8.O.V/c1-9-25-49-41(17-1)42-18-2-10-26-50(42)58-34-66-65(33-57(49)58)73-81-74(66)86-76-69-37-61-53-29-13-5-21-45(53)46-22-6-14-30-54(46)62(61)38-70(69)78(83-76)88-80-72-40-64-56-32-16-8-24-48(56)47-23-7-15-31-55(47)63(64)39-71(72)79(84-80)87-77-68-36-60-52-28-12-4-20-44(52)43-19-3-11-27-51(43)59(60)35-67(68)75(82-77)85-73;;/h1-40H;;/q-2;;+2
InChIKeyBKZILYMPCXXIAH-UHFFFAOYSA-N
MW1180.20 g/mol
LogP19.84
Rot. Bonds

About CID 134915853

CID 134915853 (PubChem CID 134915853) has the molecular formula C80H40N8OV and a molecular weight of 1180.20 g/mol.

Molecular Properties

Compound NameCID 134915853
PubChem CID134915853
Molecular FormulaC80H40N8OV
Molecular Weight1180.20 g/mol
Exact Mass1179.28
IUPAC Name—
SMILESO=[V+2].c1ccc2c(c1)c1ccccc1c1cc3c(cc21)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c6ccccc6c6ccccc6c5cc41)-c1cc4c5ccccc5c5ccccc5c4cc1-3)c1cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C80H40N8.O.V/c1-9-25-49-41(17-1)42-18-2-10-26-50(42)58-34-66-65(33-57(49)58)73-81-74(66)86-76-69-37-61-53-29-13-5-21-45(53)46-22-6-14-30-54(46)62(61)38-70(69)78(83-76)88-80-72-40-64-56-32-16-8-24-48(56)47-23-7-15-31-55(47)63(64)39-71(72)79(84-80)87-77-68-36-60-52-28-12-4-20-44(52)43-19-3-11-27-51(43)59(60)35-67(68)75(82-77)85-73;;/h1-40H;;/q-2;;+2
InChIKeyBKZILYMPCXXIAH-UHFFFAOYSA-N
XLogP19.84
TPSA122.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.20
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134915853?
The IUPAC name of CID 134915853 (CID 134915853) is not available.
What is the SMILES notation for CID 134915853?
The canonical SMILES for CID 134915853 is O=[V+2].c1ccc2c(c1)c1ccccc1c1cc3c(cc21)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c6ccccc6c6ccccc6c5cc41)-c1cc4c5ccccc5c5ccccc5c4cc1-3)c1cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of CID 134915853?
The InChIKey is BKZILYMPCXXIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H40N8.O.V/c1-9-25-49-41(17-1)42-18-2-10-26-50(42)58-34-66-65(33-57(49)58)73-81-74(66)86-76-69-37-61-53-29-13-5-21-45(53)46-22-6-14-30-54(46)62(61)38-70(69)78(83-76)88-80-72-40-64-56-32-16-8-24-48(56)47-23-7-15-31-55(47)63(64)39-71(72)79(84-80)87-77-68-36-60-52-28-12-4-20-44(52)43-19-3-11-27-51(43)59(60)35-67(68)75(82-77)85-73;;/h1-40H;;/q-2;;+2.
What are the key properties of CID 134915853?
CID 134915853 has a molecular weight of 1180.20 g/mol, XLogP of 19.84, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134915853 is sourced from PubChem (CID 134915853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).