N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine

C52H39FN4 — CID 156578530

IUPACN-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine
SMILESFc1ccc(N(c2cnc3c(ccc4cccnc43)c2)c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2C32C3CCC4CCC3CC42)cc1
InChIInChI=1S/C52H39FN4/c53-35-22-24-36(25-23-35)56(37-28-34-20-18-32-8-7-27-54-50(32)51(34)55-30-37)46-15-6-12-42-48(46)40-11-5-16-47(49(40)52(42)41-26-21-31-17-19-33(41)29-43(31)52)57-44-13-3-1-9-38(44)39-10-2-4-14-45(39)57/h1-16,18,20,22-25,27-28,30-31,33,41,43H,17,19,21,26,29H2
InChIKeyHCWHQZVEGXGTJI-UHFFFAOYSA-N
MW738.91 g/mol
LogP13.21
Rot. Bonds4

About N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine

N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine (PubChem CID 156578530) has the molecular formula C52H39FN4 and a molecular weight of 738.91 g/mol. Its IUPAC name is N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine.

Molecular Properties

Compound NameN-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine
PubChem CID156578530
Molecular FormulaC52H39FN4
Molecular Weight738.91 g/mol
Exact Mass738.32
IUPAC NameN-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine
SMILESFc1ccc(N(c2cnc3c(ccc4cccnc43)c2)c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2C32C3CCC4CCC3CC42)cc1
InChIInChI=1S/C52H39FN4/c53-35-22-24-36(25-23-35)56(37-28-34-20-18-32-8-7-27-54-50(32)51(34)55-30-37)46-15-6-12-42-48(46)40-11-5-16-47(49(40)52(42)41-26-21-31-17-19-33(41)29-43(31)52)57-44-13-3-1-9-38(44)39-10-2-4-14-45(39)57/h1-16,18,20,22-25,27-28,30-31,33,41,43H,17,19,21,26,29H2
InChIKeyHCWHQZVEGXGTJI-UHFFFAOYSA-N
XLogP13.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine?
The IUPAC name of N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine (CID 156578530) is N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine.
What is the SMILES notation for N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine?
The canonical SMILES for N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine is Fc1ccc(N(c2cnc3c(ccc4cccnc43)c2)c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2C32C3CCC4CCC3CC42)cc1.
What is the InChIKey of N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine?
The InChIKey is HCWHQZVEGXGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39FN4/c53-35-22-24-36(25-23-35)56(37-28-34-20-18-32-8-7-27-54-50(32)51(34)55-30-37)46-15-6-12-42-48(46)40-11-5-16-47(49(40)52(42)41-26-21-31-17-19-33(41)29-43(31)52)57-44-13-3-1-9-38(44)39-10-2-4-14-45(39)57/h1-16,18,20,22-25,27-28,30-31,33,41,43H,17,19,21,26,29H2.
What are the key properties of N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine?
N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine has a molecular weight of 738.91 g/mol, XLogP of 13.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-carbazol-9-ylspiro[fluorene-9,2'-tricyclo[4.4.0.03,9]decane]-4-yl)-N-(4-fluorophenyl)-1,10-phenanthrolin-3-amine is sourced from PubChem (CID 156578530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).