N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine

C54H34N2O — CID 176795860

IUPACN-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2ccc4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccc4c23)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C54H34N2O/c1-3-13-39(14-4-1)55(41-27-24-36-23-22-35-12-7-8-17-43(35)49(36)33-41)42-28-30-48-52(34-42)57-51-31-26-37-32-38(25-29-44(37)53(48)51)45-19-11-20-47-46-18-9-10-21-50(46)56(54(45)47)40-15-5-2-6-16-40/h1-34H
InChIKeyDJKQDKYGUICABV-UHFFFAOYSA-N
MW726.88 g/mol
LogP15.28
Rot. Bonds5

About N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine

N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine (PubChem CID 176795860) has the molecular formula C54H34N2O and a molecular weight of 726.88 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine
PubChem CID176795860
Molecular FormulaC54H34N2O
Molecular Weight726.88 g/mol
Exact Mass726.27
IUPAC NameN-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2ccc4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccc4c23)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C54H34N2O/c1-3-13-39(14-4-1)55(41-27-24-36-23-22-35-12-7-8-17-43(35)49(36)33-41)42-28-30-48-52(34-42)57-51-31-26-37-32-38(25-29-44(37)53(48)51)45-19-11-20-47-46-18-9-10-21-50(46)56(54(45)47)40-15-5-2-6-16-40/h1-34H
InChIKeyDJKQDKYGUICABV-UHFFFAOYSA-N
XLogP15.28
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-3-yl-N-phenyl-11-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-3-amine
CID 176795994
1-(9-phenylcarbazol-1-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176795791
N-phenanthren-3-yl-N-phenyl-8-(9-phenylcarbazol-3-yl)naphtho[2,1-b][1]benzofuran-3-amine
CID 176795783
3-(9-phenylcarbazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176795911
N-phenyl-9-(9-phenylcarbazol-1-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-1-amine
CID 176795959
N-phenyl-11-(9-phenylcarbazol-1-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176795927
N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-11-phenylbenzo[a]carbazol-3-amine
CID 155034759
8-(9-phenylcarbazol-1-yl)-N,N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-10-amine
CID 176796055
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 170033937
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-(9-phenylcarbazol-1-yl)-N-(4-phenylphenyl)aniline
CID 167329894
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 164790790
methane;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 165018255

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine?
The IUPAC name of N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine (CID 176795860) is N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine?
The canonical SMILES for N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine is c1ccc(N(c2ccc3c(c2)oc2ccc4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccc4c23)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine?
The InChIKey is DJKQDKYGUICABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O/c1-3-13-39(14-4-1)55(41-27-24-36-23-22-35-12-7-8-17-43(35)49(36)33-41)42-28-30-48-52(34-42)57-51-31-26-37-32-38(25-29-44(37)53(48)51)45-19-11-20-47-46-18-9-10-21-50(46)56(54(45)47)40-15-5-2-6-16-40/h1-34H.
What are the key properties of N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine?
N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine has a molecular weight of 726.88 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-N-phenyl-3-(9-phenylcarbazol-1-yl)naphtho[2,1-b][1]benzofuran-9-amine is sourced from PubChem (CID 176795860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).