CID 140863592

C52H32 — CID 140863592

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2c(-c3cc4ccccc4c4ccccc34)cccc21
InChIInChI=1S/C52H32/c1-2-17-34-33(16-1)32-42(36-19-4-3-18-35(34)36)41-24-15-31-49-50(41)52(45-27-11-7-22-39(45)40-23-8-12-28-46(40)52)48-30-14-13-29-47(48)51(49)43-25-9-5-20-37(43)38-21-6-10-26-44(38)51/h1-32H
InChIKeyAOFJVQQHIUUNSN-UHFFFAOYSA-N
MW656.83 g/mol
LogP12.70
Rot. Bonds1

About CID 140863592

CID 140863592 (PubChem CID 140863592) has the molecular formula C52H32 and a molecular weight of 656.83 g/mol.

Molecular Properties

Compound NameCID 140863592
PubChem CID140863592
Molecular FormulaC52H32
Molecular Weight656.83 g/mol
Exact Mass656.25
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2c(-c3cc4ccccc4c4ccccc34)cccc21
InChIInChI=1S/C52H32/c1-2-17-34-33(16-1)32-42(36-19-4-3-18-35(34)36)41-24-15-31-49-50(41)52(45-27-11-7-22-39(45)40-23-8-12-28-46(40)52)48-30-14-13-29-47(48)51(49)43-25-9-5-20-37(43)38-21-6-10-26-44(38)51/h1-32H
InChIKeyAOFJVQQHIUUNSN-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 140863591
CID 140863591
9'-(2-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140962879
9,9-dinaphthalen-1-ylfluorene
CID 140680296
2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
CID 139546668
9-naphthalen-1-ylphenanthrene
CID 20606742
9'-(3-phenanthren-9-ylphenyl)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]
CID 140961818
9-(9-phenylfluoren-9-yl)anthracene
CID 174477278
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
5-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 166034504
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644

Frequently Asked Questions

What is the IUPAC name of CID 140863592?
The IUPAC name of CID 140863592 (CID 140863592) is not available.
What is the SMILES notation for CID 140863592?
The canonical SMILES for CID 140863592 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2c(-c3cc4ccccc4c4ccccc34)cccc21.
What is the InChIKey of CID 140863592?
The InChIKey is AOFJVQQHIUUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32/c1-2-17-34-33(16-1)32-42(36-19-4-3-18-35(34)36)41-24-15-31-49-50(41)52(45-27-11-7-22-39(45)40-23-8-12-28-46(40)52)48-30-14-13-29-47(48)51(49)43-25-9-5-20-37(43)38-21-6-10-26-44(38)51/h1-32H.
What are the key properties of CID 140863592?
CID 140863592 has a molecular weight of 656.83 g/mol, XLogP of 12.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140863592 is sourced from PubChem (CID 140863592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).