CID 23590299

C66H42N2 — CID 23590299

IUPAC—
SMILESCn1c(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C66H42N2/c1-68-61-33-17-16-32-60(61)67-64(68)42-36-34-41(35-37-42)62-48-22-2-4-24-50(48)63(51-25-5-3-23-49(51)62)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65/h2-40H,1H3
InChIKeyAFAXBAWCQSKXIF-UHFFFAOYSA-N
MW863.08 g/mol
LogP15.92
Rot. Bonds3

About CID 23590299

CID 23590299 (PubChem CID 23590299) has the molecular formula C66H42N2 and a molecular weight of 863.08 g/mol.

Molecular Properties

Compound NameCID 23590299
PubChem CID23590299
Molecular FormulaC66H42N2
Molecular Weight863.08 g/mol
Exact Mass862.33
IUPAC Name—
SMILESCn1c(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C66H42N2/c1-68-61-33-17-16-32-60(61)67-64(68)42-36-34-41(35-37-42)62-48-22-2-4-24-50(48)63(51-25-5-3-23-49(51)62)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65/h2-40H,1H3
InChIKeyAFAXBAWCQSKXIF-UHFFFAOYSA-N
XLogP15.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzimidazole
CID 137493437
CID 23590230
CID 23590230
CID 23590277
CID 23590277
CID 23590271
CID 23590271
CID 162097480
CID 162097480
CID 161050829
CID 161050829
2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole
CID 88544840
2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
CID 170236221
1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 170235644
1-methyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylphenyl)benzimidazole
CID 137492695
1-methyl-6-[8-(3-methyl-2-phenylbenzimidazol-5-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-2-phenylbenzimidazole
CID 155334148
6-[10-[9,9-bis(4-methylphenyl)fluoren-1-yl]-8-(3-methyl-2-phenylbenzimidazol-5-yl)anthracen-1-yl]-1-methyl-2-phenylbenzimidazole;1-[10-[9,9-bis(4-methylphenyl)fluoren-1-yl]-8-(2-phenylbenzimidazol-1-yl)anthracen-1-yl]-2-phenylbenzimidazole;1-methyl-2-[8-(1-methylbenzimidazol-2-yl)-10-phenylanthracen-1-yl]benzimidazole
CID 158369509

Frequently Asked Questions

What is the IUPAC name of CID 23590299?
The IUPAC name of CID 23590299 (CID 23590299) is not available.
What is the SMILES notation for CID 23590299?
The canonical SMILES for CID 23590299 is Cn1c(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)c4ccccc34)cc2)nc2ccccc21.
What is the InChIKey of CID 23590299?
The InChIKey is AFAXBAWCQSKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2/c1-68-61-33-17-16-32-60(61)67-64(68)42-36-34-41(35-37-42)62-48-22-2-4-24-50(48)63(51-25-5-3-23-49(51)62)43-38-39-58-59(40-43)66(54-28-12-8-20-46(54)47-21-9-13-29-55(47)66)57-31-15-14-30-56(57)65(58)52-26-10-6-18-44(52)45-19-7-11-27-53(45)65/h2-40H,1H3.
What are the key properties of CID 23590299?
CID 23590299 has a molecular weight of 863.08 g/mol, XLogP of 15.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590299 is sourced from PubChem (CID 23590299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).