3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

C84H49N3 — CID 58410028

IUPAC3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc32)c1
InChIInChI=1S/C84H49N3/c1-3-28-66-56(20-1)57-21-2-4-29-67(57)82-81(66)85-49-78(86-82)54-18-17-19-55(44-54)87-79-42-38-50(52-36-40-64-62-26-9-15-34-74(62)83(76(64)47-52)70-30-11-5-22-58(70)59-23-6-12-31-71(59)83)45-68(79)69-46-51(39-43-80(69)87)53-37-41-65-63-27-10-16-35-75(63)84(77(65)48-53)72-32-13-7-24-60(72)61-25-8-14-33-73(61)84/h1-49H
InChIKeyQIBXPGYUKUXWMD-UHFFFAOYSA-N
MW1100.34 g/mol
LogP20.72
Rot. Bonds4

About 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410028) has the molecular formula C84H49N3 and a molecular weight of 1100.34 g/mol. Its IUPAC name is 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410028
Molecular FormulaC84H49N3
Molecular Weight1100.34 g/mol
Exact Mass1099.39
IUPAC Name3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc32)c1
InChIInChI=1S/C84H49N3/c1-3-28-66-56(20-1)57-21-2-4-29-67(57)82-81(66)85-49-78(86-82)54-18-17-19-55(44-54)87-79-42-38-50(52-36-40-64-62-26-9-15-34-74(62)83(76(64)47-52)70-30-11-5-22-58(70)59-23-6-12-31-71(59)83)45-68(79)69-46-51(39-43-80(69)87)53-37-41-65-63-27-10-16-35-75(63)84(77(65)48-53)72-32-13-7-24-60(72)61-25-8-14-33-73(61)84/h1-49H
InChIKeyQIBXPGYUKUXWMD-UHFFFAOYSA-N
XLogP20.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.34
LogP ≤ 520.72
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 58410028) is 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc32)c1.
What is the InChIKey of 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is QIBXPGYUKUXWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H49N3/c1-3-28-66-56(20-1)57-21-2-4-29-67(57)82-81(66)85-49-78(86-82)54-18-17-19-55(44-54)87-79-42-38-50(52-36-40-64-62-26-9-15-34-74(62)83(76(64)47-52)70-30-11-5-22-58(70)59-23-6-12-31-71(59)83)45-68(79)69-46-51(39-43-80(69)87)53-37-41-65-63-27-10-16-35-75(63)84(77(65)48-53)72-32-13-7-24-60(72)61-25-8-14-33-73(61)84/h1-49H.
What are the key properties of 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1100.34 g/mol, XLogP of 20.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).