9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole

C58H40N2 — CID 155334836

IUPAC9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole
SMILESCCn1c2ccccc2c2c(-c3cccc4c(-c5cc6cccc7ccc8cccc5c8c76)c5cccc(-c6cccc7c6c6ccccc6n7CC)c5cc34)cccc21
InChIInChI=1S/C58H40N2/c1-3-59-50-27-7-5-18-45(50)57-40(25-13-29-52(57)59)38-20-11-23-42-47(38)34-48-39(41-26-14-30-53-58(41)46-19-6-8-28-51(46)60(53)4-2)21-12-24-43(48)56(42)49-33-37-17-9-15-35-31-32-36-16-10-22-44(49)55(36)54(35)37/h5-34H,3-4H2,1-2H3
InChIKeyMPRWOTAVQSCTHN-UHFFFAOYSA-N
MW764.97 g/mol
LogP16.15
Rot. Bonds5

About 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole

9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole (PubChem CID 155334836) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole.

Molecular Properties

Compound Name9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole
PubChem CID155334836
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole
SMILESCCn1c2ccccc2c2c(-c3cccc4c(-c5cc6cccc7ccc8cccc5c8c76)c5cccc(-c6cccc7c6c6ccccc6n7CC)c5cc34)cccc21
InChIInChI=1S/C58H40N2/c1-3-59-50-27-7-5-18-45(50)57-40(25-13-29-52(57)59)38-20-11-23-42-47(38)34-48-39(41-26-14-30-53-58(41)46-19-6-8-28-51(46)60(53)4-2)21-12-24-43(48)56(42)49-33-37-17-9-15-35-31-32-36-16-10-22-44(49)55(36)54(35)37/h5-34H,3-4H2,1-2H3
InChIKeyMPRWOTAVQSCTHN-UHFFFAOYSA-N
XLogP16.15
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole?
The IUPAC name of 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole (CID 155334836) is 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole.
What is the SMILES notation for 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole?
The canonical SMILES for 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole is CCn1c2ccccc2c2c(-c3cccc4c(-c5cc6cccc7ccc8cccc5c8c76)c5cccc(-c6cccc7c6c6ccccc6n7CC)c5cc34)cccc21.
What is the InChIKey of 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole?
The InChIKey is MPRWOTAVQSCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-3-59-50-27-7-5-18-45(50)57-40(25-13-29-52(57)59)38-20-11-23-42-47(38)34-48-39(41-26-14-30-53-58(41)46-19-6-8-28-51(46)60(53)4-2)21-12-24-43(48)56(42)49-33-37-17-9-15-35-31-32-36-16-10-22-44(49)55(36)54(35)37/h5-34H,3-4H2,1-2H3.
What are the key properties of 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole?
9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole has a molecular weight of 764.97 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole is sourced from PubChem (CID 155334836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).