3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine

C61H41N3 — CID 129064197

IUPAC3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C61H41N3/c1-61(2)54-34-42(28-31-48(54)49-32-30-44(35-55(49)61)56-37-62-59-52-17-8-6-14-46(52)47-15-7-9-18-53(47)60(59)63-56)40-24-20-38(21-25-40)39-22-26-41(27-23-39)43-29-33-51-50-16-10-11-19-57(50)64(58(51)36-43)45-12-4-3-5-13-45/h3-37H,1-2H3
InChIKeyJAPPTPCAGIQJAI-UHFFFAOYSA-N
MW816.02 g/mol
LogP16.01
Rot. Bonds5

About 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129064197) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129064197
Molecular FormulaC61H41N3
Molecular Weight816.02 g/mol
Exact Mass815.33
IUPAC Name3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C61H41N3/c1-61(2)54-34-42(28-31-48(54)49-32-30-44(35-55(49)61)56-37-62-59-52-17-8-6-14-46(52)47-15-7-9-18-53(47)60(59)63-56)40-24-20-38(21-25-40)39-22-26-41(27-23-39)43-29-33-51-50-16-10-11-19-57(50)64(58(51)36-43)45-12-4-3-5-13-45/h3-37H,1-2H3
InChIKeyJAPPTPCAGIQJAI-UHFFFAOYSA-N
XLogP16.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 516.01
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-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064194
3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063906
6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064129
3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064045
3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064044
3-[3-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064031
3-[3-[4-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063995
3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
3-[9,9-diphenyl-7-[3-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063804
11-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 138533157
3-[3-[5-[5-[5-(9-phenylcarbazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[6-[6-[6-(9-phenylcarbazol-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[6-[6-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159155046
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129064197) is 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is JAPPTPCAGIQJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-61(2)54-34-42(28-31-48(54)49-32-30-44(35-55(49)61)56-37-62-59-52-17-8-6-14-46(52)47-15-7-9-18-53(47)60(59)63-56)40-24-20-38(21-25-40)39-22-26-41(27-23-39)43-29-33-51-50-16-10-11-19-57(50)64(58(51)36-43)45-12-4-3-5-13-45/h3-37H,1-2H3.
What are the key properties of 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 816.02 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).