3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

C61H49N3 — CID 129076064

IUPAC3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(C3=CCC(C4C=CC=C(c5ccc6c(c5)c5ccccc5n6C5CC=CCC5)C4)C=C3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C61H49N3/c1-61(2)54-35-43(27-30-48(54)49-31-28-44(36-55(49)61)56-37-62-59-51-20-8-6-17-46(51)47-18-7-9-21-52(47)60(59)63-56)39-25-23-38(24-26-39)40-13-12-14-41(33-40)42-29-32-58-53(34-42)50-19-10-11-22-57(50)64(58)45-15-4-3-5-16-45/h3-4,6-14,17-23,25-32,34-38,40,45H,5,15-16,24,33H2,1-2H3
InChIKeyRWSWUPMASMUNQU-UHFFFAOYSA-N
MW824.08 g/mol
LogP15.92
Rot. Bonds5

About 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129076064) has the molecular formula C61H49N3 and a molecular weight of 824.08 g/mol. Its IUPAC name is 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129076064
Molecular FormulaC61H49N3
Molecular Weight824.08 g/mol
Exact Mass823.39
IUPAC Name3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(C3=CCC(C4C=CC=C(c5ccc6c(c5)c5ccccc5n6C5CC=CCC5)C4)C=C3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C61H49N3/c1-61(2)54-35-43(27-30-48(54)49-31-28-44(36-55(49)61)56-37-62-59-51-20-8-6-17-46(51)47-18-7-9-21-52(47)60(59)63-56)39-25-23-38(24-26-39)40-13-12-14-41(33-40)42-29-32-58-53(34-42)50-19-10-11-22-57(50)64(58)45-15-4-3-5-16-45/h3-4,6-14,17-23,25-32,34-38,40,45H,5,15-16,24,33H2,1-2H3
InChIKeyRWSWUPMASMUNQU-UHFFFAOYSA-N
XLogP15.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.08
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063906
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-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129064197
3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075934
3-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410373
3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064194
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
3-(9,9a-dihydro-4aH-carbazol-3-yl)-9-cyclohex-3-en-1-ylcarbazole
CID 163628284
3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129076100
3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063517
3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
CID 123775676
3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 58410375

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129076064) is 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(C3=CCC(C4C=CC=C(c5ccc6c(c5)c5ccccc5n6C5CC=CCC5)C4)C=C3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is RWSWUPMASMUNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49N3/c1-61(2)54-35-43(27-30-48(54)49-31-28-44(36-55(49)61)56-37-62-59-51-20-8-6-17-46(51)47-18-7-9-21-52(47)60(59)63-56)39-25-23-38(24-26-39)40-13-12-14-41(33-40)42-29-32-58-53(34-42)50-19-10-11-22-57(50)64(58)45-15-4-3-5-16-45/h3-4,6-14,17-23,25-32,34-38,40,45H,5,15-16,24,33H2,1-2H3.
What are the key properties of 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 824.08 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129076064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).