3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

C49H35N3 — CID 129075934

IUPAC3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-n3c4c(c5ccccc53)C=CCC4)cc21
InChIInChI=1S/C49H35N3/c1-49(2)41-27-30(32-13-7-10-20-44(32)52-45-21-11-8-16-37(45)38-17-9-12-22-46(38)52)23-25-35(41)36-26-24-31(28-42(36)49)43-29-50-47-39-18-5-3-14-33(39)34-15-4-6-19-40(34)48(47)51-43/h3-11,13-21,23-29H,12,22H2,1-2H3
InChIKeySUWGCFQSRTZYJI-UHFFFAOYSA-N
MW665.84 g/mol
LogP12.48
Rot. Bonds3

About 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129075934) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129075934
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-n3c4c(c5ccccc53)C=CCC4)cc21
InChIInChI=1S/C49H35N3/c1-49(2)41-27-30(32-13-7-10-20-44(32)52-45-21-11-8-16-37(45)38-17-9-12-22-46(38)52)23-25-35(41)36-26-24-31(28-42(36)49)43-29-50-47-39-18-5-3-14-33(39)34-15-4-6-19-40(34)48(47)51-43/h3-11,13-21,23-29H,12,22H2,1-2H3
InChIKeySUWGCFQSRTZYJI-UHFFFAOYSA-N
XLogP12.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 512.48
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-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 88905728
3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88905726
3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
CID 163802532
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-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075941
7,10-dimethyl-3-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88906000
3-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410373
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
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-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129075934) is 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-n3c4c(c5ccccc53)C=CCC4)cc21.
What is the InChIKey of 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is SUWGCFQSRTZYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-49(2)41-27-30(32-13-7-10-20-44(32)52-45-21-11-8-16-37(45)38-17-9-12-22-46(38)52)23-25-35(41)36-26-24-31(28-42(36)49)43-29-50-47-39-18-5-3-14-33(39)34-15-4-6-19-40(34)48(47)51-43/h3-11,13-21,23-29H,12,22H2,1-2H3.
What are the key properties of 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 665.84 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).