CID 175042046

C91H49NO — CID 175042046

IUPAC—
SMILESNC(=O)c1c2cc3cc4cc5cc6cc7cc8cc9cc%10ccccc%10cc9cc8cc7cc6cc5cc4cc3cc2cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13ccccc%13cc%12cc%11cc%10cc9cc8cc7cc6cc5cc4cc3cc12
InChIInChI=1S/C91H49NO/c92-91(93)90-88-46-84-41-80-37-76-33-72-24-63-20-59-16-55-12-51-8-4-3-7-50(51)11-54(55)15-58(59)19-62(63)23-66(72)31-74(76)35-78(80)39-82(84)43-86(88)45-87-44-83-40-79-36-75-32-71-29-69-27-67-25-64-21-60-17-56-13-52-9-48-5-1-2-6-49(48)10-53(52)14-57(56)18-61(60)22-65(64)26-68(67)28-70(69)30-73(71)34-77(75)38-81(79)42-85(83)47-89(87)90/h1-47H,(H2,92,93)
InChIKeyPDMZZFKIXSOTPJ-UHFFFAOYSA-N
MW1172.40 g/mol
LogP25.00
Rot. Bonds1

About CID 175042046

CID 175042046 (PubChem CID 175042046) has the molecular formula C91H49NO and a molecular weight of 1172.40 g/mol.

Molecular Properties

Compound NameCID 175042046
PubChem CID175042046
Molecular FormulaC91H49NO
Molecular Weight1172.40 g/mol
Exact Mass1171.38
IUPAC Name—
SMILESNC(=O)c1c2cc3cc4cc5cc6cc7cc8cc9cc%10ccccc%10cc9cc8cc7cc6cc5cc4cc3cc2cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13ccccc%13cc%12cc%11cc%10cc9cc8cc7cc6cc5cc4cc3cc12
InChIInChI=1S/C91H49NO/c92-91(93)90-88-46-84-41-80-37-76-33-72-24-63-20-59-16-55-12-51-8-4-3-7-50(51)11-54(55)15-58(59)19-62(63)23-66(72)31-74(76)35-78(80)39-82(84)43-86(88)45-87-44-83-40-79-36-75-32-71-29-69-27-67-25-64-21-60-17-56-13-52-9-48-5-1-2-6-49(48)10-53(52)14-57(56)18-61(60)22-65(64)26-68(67)28-70(69)30-73(71)34-77(75)38-81(79)42-85(83)47-89(87)90/h1-47H,(H2,92,93)
InChIKeyPDMZZFKIXSOTPJ-UHFFFAOYSA-N
XLogP25.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.40
LogP ≤ 525.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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1-(2,3,4-triacetylpentacen-1-yl)ethanone
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tetracene-2-carboxamide;hydrobromide
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2-tetracen-1-ylacetamide
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CID 70080980
CID 70080980
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
3-tetracen-1-ylprop-2-enamide
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2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde
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acridine-1,2-dicarboxamide
CID 154155519

Frequently Asked Questions

What is the IUPAC name of CID 175042046?
The IUPAC name of CID 175042046 (CID 175042046) is not available.
What is the SMILES notation for CID 175042046?
The canonical SMILES for CID 175042046 is NC(=O)c1c2cc3cc4cc5cc6cc7cc8cc9cc%10ccccc%10cc9cc8cc7cc6cc5cc4cc3cc2cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13ccccc%13cc%12cc%11cc%10cc9cc8cc7cc6cc5cc4cc3cc12.
What is the InChIKey of CID 175042046?
The InChIKey is PDMZZFKIXSOTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H49NO/c92-91(93)90-88-46-84-41-80-37-76-33-72-24-63-20-59-16-55-12-51-8-4-3-7-50(51)11-54(55)15-58(59)19-62(63)23-66(72)31-74(76)35-78(80)39-82(84)43-86(88)45-87-44-83-40-79-36-75-32-71-29-69-27-67-25-64-21-60-17-56-13-52-9-48-5-1-2-6-49(48)10-53(52)14-57(56)18-61(60)22-65(64)26-68(67)28-70(69)30-73(71)34-77(75)38-81(79)42-85(83)47-89(87)90/h1-47H,(H2,92,93).
What are the key properties of CID 175042046?
CID 175042046 has a molecular weight of 1172.40 g/mol, XLogP of 25.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175042046 is sourced from PubChem (CID 175042046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).