2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene

C37H27Cl — CID 142604931

IUPAC2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene
SMILESC=C/C=C(\C=C)c1ccc(C2(c3ccccc3)c3cc(Cl)ccc3-c3c(-c4ccccc4)cccc32)cc1
InChIInChI=1S/C37H27Cl/c1-3-12-26(4-2)27-19-21-30(22-20-27)37(29-15-9-6-10-16-29)34-18-11-17-32(28-13-7-5-8-14-28)36(34)33-24-23-31(38)25-35(33)37/h3-25H,1-2H2/b26-12+
InChIKeyNLWRAMYDHAGARI-RPPGKUMJSA-N
MW507.08 g/mol
LogP10.13
Rot. Bonds6

About 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene

2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene (PubChem CID 142604931) has the molecular formula C37H27Cl and a molecular weight of 507.08 g/mol. Its IUPAC name is 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene.

Molecular Properties

Compound Name2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene
PubChem CID142604931
Molecular FormulaC37H27Cl
Molecular Weight507.08 g/mol
Exact Mass506.18
IUPAC Name2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene
SMILESC=C/C=C(\C=C)c1ccc(C2(c3ccccc3)c3cc(Cl)ccc3-c3c(-c4ccccc4)cccc32)cc1
InChIInChI=1S/C37H27Cl/c1-3-12-26(4-2)27-19-21-30(22-20-27)37(29-15-9-6-10-16-29)34-18-11-17-32(28-13-7-5-8-14-28)36(34)33-24-23-31(38)25-35(33)37/h3-25H,1-2H2/b26-12+
InChIKeyNLWRAMYDHAGARI-RPPGKUMJSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chlorophenyl)-4,9-diphenylfluorene
CID 176760005
2'-chloro-5'-(3-chlorophenyl)-9,9'-spirobi[fluorene]
CID 137448777
4'-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 177266011
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
4'-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]-5-phenylphenyl]-9,9'-spirobi[fluorene]
CID 177115837
2-(4-chlorophenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 167485394
9-(4-chlorophenyl)-4-naphthalen-2-yl-9-phenylfluorene
CID 176760045
2-chloro-5-(4-chlorophenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]
CID 137448750
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 155112365
N-(3,5-diphenylphenyl)-5,9,9-triphenylfluoren-2-amine
CID 142604757
5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485527

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene?
The IUPAC name of 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene (CID 142604931) is 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene.
What is the SMILES notation for 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene?
The canonical SMILES for 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene is C=C/C=C(\C=C)c1ccc(C2(c3ccccc3)c3cc(Cl)ccc3-c3c(-c4ccccc4)cccc32)cc1.
What is the InChIKey of 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene?
The InChIKey is NLWRAMYDHAGARI-RPPGKUMJSA-N. The full InChI is InChI=1S/C37H27Cl/c1-3-12-26(4-2)27-19-21-30(22-20-27)37(29-15-9-6-10-16-29)34-18-11-17-32(28-13-7-5-8-14-28)36(34)33-24-23-31(38)25-35(33)37/h3-25H,1-2H2/b26-12+.
What are the key properties of 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene?
2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene has a molecular weight of 507.08 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-5,9-diphenylfluorene is sourced from PubChem (CID 142604931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).