3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C55H39N3 — CID 129075941

IUPAC3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)ccc2-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C55H39N3/c1-55(2)48-31-37(34-19-21-36(22-20-34)50-33-56-53-46-15-5-3-11-40(46)41-12-4-6-16-47(41)54(53)57-50)25-29-42(48)43-30-26-38(32-49(43)55)35-23-27-39(28-24-35)58-51-17-9-7-13-44(51)45-14-8-10-18-52(45)58/h3-23,25-27,29-33H,24,28H2,1-2H3
InChIKeyQJBAVSMZRBAEGC-UHFFFAOYSA-N
MW741.94 g/mol
LogP14.40
Rot. Bonds4

About 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075941) has the molecular formula C55H39N3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129075941
Molecular FormulaC55H39N3
Molecular Weight741.94 g/mol
Exact Mass741.31
IUPAC Name3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)ccc2-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C55H39N3/c1-55(2)48-31-37(34-19-21-36(22-20-34)50-33-56-53-46-15-5-3-11-40(46)41-12-4-6-16-47(41)54(53)57-50)25-29-42(48)43-30-26-38(32-49(43)55)35-23-27-39(28-24-35)58-51-17-9-7-13-44(51)45-14-8-10-18-52(45)58/h3-23,25-27,29-33H,24,28H2,1-2H3
InChIKeyQJBAVSMZRBAEGC-UHFFFAOYSA-N
XLogP14.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 514.40
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-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063906
3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129064197
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
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-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
3-[4-[7-(3-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063570
10-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063786
2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylcyclohexa-1,3-dien-1-yl)carbazole
CID 144579058
3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 129075587
3-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410373
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-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 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) is 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)ccc2-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21.
What is the InChIKey of 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is QJBAVSMZRBAEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3/c1-55(2)48-31-37(34-19-21-36(22-20-34)50-33-56-53-46-15-5-3-11-40(46)41-12-4-6-16-47(41)54(53)57-50)25-29-42(48)43-30-26-38(32-49(43)55)35-23-27-39(28-24-35)58-51-17-9-7-13-44(51)45-14-8-10-18-52(45)58/h3-23,25-27,29-33H,24,28H2,1-2H3.
What are the key properties of 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 741.94 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).