2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

C59H36N4O — CID 146613031

IUPAC2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
SMILESc1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3c4c(ccc23)C2(c3ccccc3O4)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H36N4O/c1-2-14-39(15-3-1)57-44-29-30-49-58(64-55-23-9-8-20-48(55)59(49)46-18-6-4-16-42(46)43-17-5-7-19-47(43)59)56(44)45-34-40(28-31-50(45)63-57)37-24-26-38(27-25-37)41-35-53(51-21-10-12-32-60-51)62-54(36-41)52-22-11-13-33-61-52/h1-36H
InChIKeySMESDUTWACJDJW-UHFFFAOYSA-N
MW816.96 g/mol
LogP14.38
Rot. Bonds5

About 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (PubChem CID 146613031) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

Molecular Properties

Compound Name2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
PubChem CID146613031
Molecular FormulaC59H36N4O
Molecular Weight816.96 g/mol
Exact Mass816.29
IUPAC Name2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
SMILESc1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3c4c(ccc23)C2(c3ccccc3O4)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H36N4O/c1-2-14-39(15-3-1)57-44-29-30-49-58(64-55-23-9-8-20-48(55)59(49)46-18-6-4-16-42(46)43-17-5-7-19-47(43)59)56(44)45-34-40(28-31-50(45)63-57)37-24-26-38(27-25-37)41-35-53(51-21-10-12-32-60-51)62-54(36-41)52-22-11-13-33-61-52/h1-36H
InChIKeySMESDUTWACJDJW-UHFFFAOYSA-N
XLogP14.38
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?
The IUPAC name of 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (CID 146613031) is 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].
What is the SMILES notation for 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?
The canonical SMILES for 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is c1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3c4c(ccc23)C2(c3ccccc3O4)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?
The InChIKey is SMESDUTWACJDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-2-14-39(15-3-1)57-44-29-30-49-58(64-55-23-9-8-20-48(55)59(49)46-18-6-4-16-42(46)43-17-5-7-19-47(43)59)56(44)45-34-40(28-31-50(45)63-57)37-24-26-38(27-25-37)41-35-53(51-21-10-12-32-60-51)62-54(36-41)52-22-11-13-33-61-52/h1-36H.
What are the key properties of 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] has a molecular weight of 816.96 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is sourced from PubChem (CID 146613031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).