9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine

C48H42N2O — CID 156529816

IUPAC9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4cccc5c4oc4ccc6ccccc6c45)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C48H42N2O/c1-47(2,3)32-28-33(48(4,5)6)30-35(29-32)50-39-22-13-12-20-37(39)45-40(23-15-24-41(45)50)49(34-17-8-7-9-18-34)42-25-14-21-38-44-36-19-11-10-16-31(36)26-27-43(44)51-46(38)42/h7-30H,1-6H3
InChIKeyQUBCHQFEDIVWOP-UHFFFAOYSA-N
MW662.88 g/mol
LogP13.90
Rot. Bonds4

About 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine

9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine (PubChem CID 156529816) has the molecular formula C48H42N2O and a molecular weight of 662.88 g/mol. Its IUPAC name is 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine.

Molecular Properties

Compound Name9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine
PubChem CID156529816
Molecular FormulaC48H42N2O
Molecular Weight662.88 g/mol
Exact Mass662.33
IUPAC Name9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4cccc5c4oc4ccc6ccccc6c45)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C48H42N2O/c1-47(2,3)32-28-33(48(4,5)6)30-35(29-32)50-39-22-13-12-20-37(39)45-40(23-15-24-41(45)50)49(34-17-8-7-9-18-34)42-25-14-21-38-44-36-19-11-10-16-31(36)26-27-43(44)51-46(38)42/h7-30H,1-6H3
InChIKeyQUBCHQFEDIVWOP-UHFFFAOYSA-N
XLogP13.90
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine?
The IUPAC name of 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine (CID 156529816) is 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine.
What is the SMILES notation for 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine?
The canonical SMILES for 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine is CC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4cccc5c4oc4ccc6ccccc6c45)cccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine?
The InChIKey is QUBCHQFEDIVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O/c1-47(2,3)32-28-33(48(4,5)6)30-35(29-32)50-39-22-13-12-20-37(39)45-40(23-15-24-41(45)50)49(34-17-8-7-9-18-34)42-25-14-21-38-44-36-19-11-10-16-31(36)26-27-43(44)51-46(38)42/h7-30H,1-6H3.
What are the key properties of 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine?
9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine has a molecular weight of 662.88 g/mol, XLogP of 13.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine is sourced from PubChem (CID 156529816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).