CID 23590230

C90H54 — CID 23590230

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)ccc21
InChIInChI=1S/C90H54/c1-2-34-66-65(33-1)85(55-49-51-81-83(53-55)89(73-41-17-9-29-61(73)62-30-10-18-42-74(62)89)79-47-23-21-45-77(79)87(81)69-37-13-5-25-57(69)58-26-6-14-38-70(58)87)67-35-3-4-36-68(67)86(66)56-50-52-82-84(54-56)90(75-43-19-11-31-63(75)64-32-12-20-44-76(64)90)80-48-24-22-46-78(80)88(82)71-39-15-7-27-59(71)60-28-8-16-40-72(60)88/h1-54H
InChIKeyXSJWLUZGNSUHNI-UHFFFAOYSA-N
MW1135.42 g/mol
LogP21.41
Rot. Bonds2

About CID 23590230

CID 23590230 (PubChem CID 23590230) has the molecular formula C90H54 and a molecular weight of 1135.42 g/mol.

Molecular Properties

Compound NameCID 23590230
PubChem CID23590230
Molecular FormulaC90H54
Molecular Weight1135.42 g/mol
Exact Mass1134.42
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)ccc21
InChIInChI=1S/C90H54/c1-2-34-66-65(33-1)85(55-49-51-81-83(53-55)89(73-41-17-9-29-61(73)62-30-10-18-42-74(62)89)79-47-23-21-45-77(79)87(81)69-37-13-5-25-57(69)58-26-6-14-38-70(58)87)67-35-3-4-36-68(67)86(66)56-50-52-82-84(54-56)90(75-43-19-11-31-63(75)64-32-12-20-44-76(64)90)80-48-24-22-46-78(80)88(82)71-39-15-7-27-59(71)60-28-8-16-40-72(60)88/h1-54H
InChIKeyXSJWLUZGNSUHNI-UHFFFAOYSA-N
XLogP21.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.42
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
CID 23590299
CID 23590299
CID 89066359
CID 89066359
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
2-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]dibenzofuran
CID 164758447
CID 146414271
CID 146414271
14',21'-dinaphthalen-2-ylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175305

Frequently Asked Questions

What is the IUPAC name of CID 23590230?
The IUPAC name of CID 23590230 (CID 23590230) is not available.
What is the SMILES notation for CID 23590230?
The canonical SMILES for CID 23590230 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)ccc21.
What is the InChIKey of CID 23590230?
The InChIKey is XSJWLUZGNSUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54/c1-2-34-66-65(33-1)85(55-49-51-81-83(53-55)89(73-41-17-9-29-61(73)62-30-10-18-42-74(62)89)79-47-23-21-45-77(79)87(81)69-37-13-5-25-57(69)58-26-6-14-38-70(58)87)67-35-3-4-36-68(67)86(66)56-50-52-82-84(54-56)90(75-43-19-11-31-63(75)64-32-12-20-44-76(64)90)80-48-24-22-46-78(80)88(82)71-39-15-7-27-59(71)60-28-8-16-40-72(60)88/h1-54H.
What are the key properties of CID 23590230?
CID 23590230 has a molecular weight of 1135.42 g/mol, XLogP of 21.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590230 is sourced from PubChem (CID 23590230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).