CID 23590277

C88H54N4 — CID 23590277

IUPAC—
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C88H54N4/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57/h1-54H
InChIKeyRRIZVSNOATXDOD-UHFFFAOYSA-N
MW1167.43 g/mol
LogP21.53
Rot. Bonds6

About CID 23590277

CID 23590277 (PubChem CID 23590277) has the molecular formula C88H54N4 and a molecular weight of 1167.43 g/mol.

Molecular Properties

Compound NameCID 23590277
PubChem CID23590277
Molecular FormulaC88H54N4
Molecular Weight1167.43 g/mol
Exact Mass1166.43
IUPAC Name—
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C88H54N4/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57/h1-54H
InChIKeyRRIZVSNOATXDOD-UHFFFAOYSA-N
XLogP21.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.43
LogP ≤ 521.53
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 160983570
CID 160983570
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
CID 23590271
CID 23590271
2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole
CID 58412005
1-naphthalen-2-yl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528322
1-phenyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-9'-ylphenyl)benzimidazole
CID 137494336
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
CID 162097480
CID 162097480
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 58411752
2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole;2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylbenzimidazole
CID 158004452

Frequently Asked Questions

What is the IUPAC name of CID 23590277?
The IUPAC name of CID 23590277 (CID 23590277) is not available.
What is the SMILES notation for CID 23590277?
The canonical SMILES for CID 23590277 is c1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1.
What is the InChIKey of CID 23590277?
The InChIKey is RRIZVSNOATXDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54N4/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57/h1-54H.
What are the key properties of CID 23590277?
CID 23590277 has a molecular weight of 1167.43 g/mol, XLogP of 21.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590277 is sourced from PubChem (CID 23590277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).