9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole

C54H37N3 — CID 89220145

IUPAC9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(ccc5c(-n6c7c(c8ccccc86)C=CCC7)c6ccccc6c(-n6c7ccccc7c7ccccc76)c54)c3)C2C=C1
InChIInChI=1S/C54H37N3/c1-2-22-44-43(21-1)53(56-48-25-11-5-17-39(48)40-18-6-12-26-49(40)56)45-31-29-34-33-35(55-46-23-9-3-15-37(46)38-16-4-10-24-47(38)55)30-32-36(34)52(45)54(44)57-50-27-13-7-19-41(50)42-20-8-14-28-51(42)57/h1-11,13-25,27-33,37,46H,12,26H2
InChIKeyJLBRDOASIIGDCQ-UHFFFAOYSA-N
MW727.91 g/mol
LogP13.88
Rot. Bonds3

About 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole

9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole (PubChem CID 89220145) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole.

Molecular Properties

Compound Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
PubChem CID89220145
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(ccc5c(-n6c7c(c8ccccc86)C=CCC7)c6ccccc6c(-n6c7ccccc7c7ccccc76)c54)c3)C2C=C1
InChIInChI=1S/C54H37N3/c1-2-22-44-43(21-1)53(56-48-25-11-5-17-39(48)40-18-6-12-26-49(40)56)45-31-29-34-33-35(55-46-23-9-3-15-37(46)38-16-4-10-24-47(38)55)30-32-36(34)52(45)54(44)57-50-27-13-7-19-41(50)42-20-8-14-28-51(42)57/h1-11,13-25,27-33,37,46H,12,26H2
InChIKeyJLBRDOASIIGDCQ-UHFFFAOYSA-N
XLogP13.88
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?
The IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole (CID 89220145) is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole.
What is the SMILES notation for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?
The canonical SMILES for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole is C1=CC2c3ccccc3N(c3ccc4c(ccc5c(-n6c7c(c8ccccc86)C=CCC7)c6ccccc6c(-n6c7ccccc7c7ccccc76)c54)c3)C2C=C1.
What is the InChIKey of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?
The InChIKey is JLBRDOASIIGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-2-22-44-43(21-1)53(56-48-25-11-5-17-39(48)40-18-6-12-26-49(40)56)45-31-29-34-33-35(55-46-23-9-3-15-37(46)38-16-4-10-24-47(38)55)30-32-36(34)52(45)54(44)57-50-27-13-7-19-41(50)42-20-8-14-28-51(42)57/h1-11,13-25,27-33,37,46H,12,26H2.
What are the key properties of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole has a molecular weight of 727.91 g/mol, XLogP of 13.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole is sourced from PubChem (CID 89220145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).