3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

C49H33N3 — CID 129063906

IUPAC3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C49H33N3/c1-49(2)42-27-31(30-19-23-33(24-20-30)52-45-17-9-7-13-38(45)39-14-8-10-18-46(39)52)21-25-36(42)37-26-22-32(28-43(37)49)44-29-50-47-40-15-5-3-11-34(40)35-12-4-6-16-41(35)48(47)51-44/h3-29H,1-2H3
InChIKeyRPMDMIUZAPFTCL-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.67
Rot. Bonds3

About 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063906) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129063906
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C49H33N3/c1-49(2)42-27-31(30-19-23-33(24-20-30)52-45-17-9-7-13-38(45)39-14-8-10-18-46(39)52)21-25-36(42)37-26-22-32(28-43(37)49)44-29-50-47-40-15-5-3-11-34(40)35-12-4-6-16-41(35)48(47)51-44/h3-29H,1-2H3
InChIKeyRPMDMIUZAPFTCL-UHFFFAOYSA-N
XLogP12.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.67
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

3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129064197
3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064194
10-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063786
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063744
3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063621
3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075941
3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 58410375
3-[9,9-diphenyl-7-[3-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063804
3-[3-[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 58410410

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129063906) is 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is RPMDMIUZAPFTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-49(2)42-27-31(30-19-23-33(24-20-30)52-45-17-9-7-13-38(45)39-14-8-10-18-46(39)52)21-25-36(42)37-26-22-32(28-43(37)49)44-29-50-47-40-15-5-3-11-34(40)35-12-4-6-16-41(35)48(47)51-44/h3-29H,1-2H3.
What are the key properties of 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 663.82 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).