3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline

C61H54N4 — CID 102473823

IUPAC3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)-c1ccc(-c3cnc4c(ccc5cccnc54)c3)cc1C2(CCCCCCn1c2ccccc2c2ccccc21)CCCCCCn1c2ccccc2c2ccccc21
InChIInChI=1S/C61H54N4/c1(3-17-38-64-55-27-11-6-22-49(55)50-23-7-12-28-56(50)64)15-35-61(36-16-2-4-18-39-65-57-29-13-8-24-51(57)52-25-9-14-30-58(52)65)53-26-10-5-21-47(53)48-34-33-44(41-54(48)61)46-40-45-32-31-43-20-19-37-62-59(43)60(45)63-42-46/h5-14,19-34,37,40-42H,1-4,15-18,35-36,38-39H2
InChIKeyZIIOYGIAQHGOLM-UHFFFAOYSA-N
MW843.13 g/mol
LogP16.23
Rot. Bonds15

About 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline

3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline (PubChem CID 102473823) has the molecular formula C61H54N4 and a molecular weight of 843.13 g/mol. Its IUPAC name is 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline
PubChem CID102473823
Molecular FormulaC61H54N4
Molecular Weight843.13 g/mol
Exact Mass842.43
IUPAC Name3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)-c1ccc(-c3cnc4c(ccc5cccnc54)c3)cc1C2(CCCCCCn1c2ccccc2c2ccccc21)CCCCCCn1c2ccccc2c2ccccc21
InChIInChI=1S/C61H54N4/c1(3-17-38-64-55-27-11-6-22-49(55)50-23-7-12-28-56(50)64)15-35-61(36-16-2-4-18-39-65-57-29-13-8-24-51(57)52-25-9-14-30-58(52)65)53-26-10-5-21-47(53)48-34-33-44(41-54(48)61)46-40-45-32-31-43-20-19-37-62-59(43)60(45)63-42-46/h5-14,19-34,37,40-42H,1-4,15-18,35-36,38-39H2
InChIKeyZIIOYGIAQHGOLM-UHFFFAOYSA-N
XLogP16.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[6-[2-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-7-[7-[7-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]dibenzothiophen-3-yl]-9-(6-carbazol-9-ylhexyl)fluoren-9-yl]hexyl]carbazole
CID 102527375
7-(9,9-dihexylfluoren-2-yl)-3-[3-[7-(9,9-dihexylfluoren-2-yl)benzo[h]quinolin-3-yl]-2-(3,5-dimethylphenyl)phenyl]benzo[h]quinoline
CID 153422781
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
5,5,15,25,25-pentahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 102171788
CID 129023545
CID 129023545
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole
CID 168726796
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
2-(9,9-dihexyl-7-quinolin-3-ylfluoren-2-yl)phenol
CID 122216855
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 121308429

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline?
The IUPAC name of 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline (CID 102473823) is 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline is c1ccc2c(c1)-c1ccc(-c3cnc4c(ccc5cccnc54)c3)cc1C2(CCCCCCn1c2ccccc2c2ccccc21)CCCCCCn1c2ccccc2c2ccccc21.
What is the InChIKey of 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline?
The InChIKey is ZIIOYGIAQHGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N4/c1(3-17-38-64-55-27-11-6-22-49(55)50-23-7-12-28-56(50)64)15-35-61(36-16-2-4-18-39-65-57-29-13-8-24-51(57)52-25-9-14-30-58(52)65)53-26-10-5-21-47(53)48-34-33-44(41-54(48)61)46-40-45-32-31-43-20-19-37-62-59(43)60(45)63-42-46/h5-14,19-34,37,40-42H,1-4,15-18,35-36,38-39H2.
What are the key properties of 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline?
3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline has a molecular weight of 843.13 g/mol, XLogP of 16.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-bis(6-carbazol-9-ylhexyl)fluoren-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 102473823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).