CID 23590271

C78H48N4 — CID 23590271

IUPAC—
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1
InChIInChI=1S/C78H48N4/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77/h1-48H
InChIKeyNZQWWYBFPAXELI-UHFFFAOYSA-N
MW1041.27 g/mol
LogP18.71
Rot. Bonds5

About CID 23590271

CID 23590271 (PubChem CID 23590271) has the molecular formula C78H48N4 and a molecular weight of 1041.27 g/mol.

Molecular Properties

Compound NameCID 23590271
PubChem CID23590271
Molecular FormulaC78H48N4
Molecular Weight1041.27 g/mol
Exact Mass1040.39
IUPAC Name—
SMILESc1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1
InChIInChI=1S/C78H48N4/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77/h1-48H
InChIKeyNZQWWYBFPAXELI-UHFFFAOYSA-N
XLogP18.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.27
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162097480
CID 162097480
CID 23590277
CID 23590277
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
2-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195603
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195314
8'-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142607174
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
CID 161050829
CID 161050829
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797

Frequently Asked Questions

What is the IUPAC name of CID 23590271?
The IUPAC name of CID 23590271 (CID 23590271) is not available.
What is the SMILES notation for CID 23590271?
The canonical SMILES for CID 23590271 is c1ccc(-n2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)ccc34)nc3ccccc32)cc1.
What is the InChIKey of CID 23590271?
The InChIKey is NZQWWYBFPAXELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N4/c1-3-23-51(24-4-1)81-71-41-21-19-39-69(71)79-75(81)73-57-31-7-8-32-58(57)74(76-80-70-40-20-22-42-72(70)82(76)52-25-5-2-6-26-52)60-47-49(43-45-59(60)73)50-44-46-67-68(48-50)78(63-35-15-11-29-55(63)56-30-12-16-36-64(56)78)66-38-18-17-37-65(66)77(67)61-33-13-9-27-53(61)54-28-10-14-34-62(54)77/h1-48H.
What are the key properties of CID 23590271?
CID 23590271 has a molecular weight of 1041.27 g/mol, XLogP of 18.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590271 is sourced from PubChem (CID 23590271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).