1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine

C40H35N3O — CID 153289265

IUPAC1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12
InChIInChI=1S/C40H35N3O/c1-39(2,3)27-15-17-33-29(22-27)30-23-28(40(4,5)6)16-18-34(30)43(33)38-32-20-25-12-8-7-11-24(25)19-31(32)37(41-42-38)36-21-26-13-9-10-14-35(26)44-36/h7-23H,1-6H3
InChIKeyMHKUOUUONGFHQL-UHFFFAOYSA-N
MW573.74 g/mol
LogP10.89
Rot. Bonds2

About 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine

1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine (PubChem CID 153289265) has the molecular formula C40H35N3O and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine
PubChem CID153289265
Molecular FormulaC40H35N3O
Molecular Weight573.74 g/mol
Exact Mass573.28
IUPAC Name1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12
InChIInChI=1S/C40H35N3O/c1-39(2,3)27-15-17-33-29(22-27)30-23-28(40(4,5)6)16-18-34(30)43(33)38-32-20-25-12-8-7-11-24(25)19-31(32)37(41-42-38)36-21-26-13-9-10-14-35(26)44-36/h7-23H,1-6H3
InChIKeyMHKUOUUONGFHQL-UHFFFAOYSA-N
XLogP10.89
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine?
The IUPAC name of 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine (CID 153289265) is 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nnc(-c2cc3ccccc3o2)c2cc3ccccc3cc12.
What is the InChIKey of 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine?
The InChIKey is MHKUOUUONGFHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O/c1-39(2,3)27-15-17-33-29(22-27)30-23-28(40(4,5)6)16-18-34(30)43(33)38-32-20-25-12-8-7-11-24(25)19-31(32)37(41-42-38)36-21-26-13-9-10-14-35(26)44-36/h7-23H,1-6H3.
What are the key properties of 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine?
1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine has a molecular weight of 573.74 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)benzo[g]phthalazine is sourced from PubChem (CID 153289265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).