4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene

C54H47Cl — CID 138455798

IUPAC4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene
SMILESCC1(C)c2ccccc2-c2ccc(C(CCc3ccc(-c4ccccc4)cc3)c3cc(Cl)c4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3ccccc3-5)cc21
InChIInChI=1S/C54H47Cl/c1-52(2)44-18-12-10-16-39(44)41-27-25-36(28-46(41)52)38(26-22-33-20-23-35(24-21-33)34-14-8-7-9-15-34)37-29-49-51(50(55)30-37)43-32-47-42(31-48(43)54(49,5)6)40-17-11-13-19-45(40)53(47,3)4/h7-21,23-25,27-32,38H,22,26H2,1-6H3
InChIKeyMKCXHRXBOBAYBA-UHFFFAOYSA-N
MW731.42 g/mol
LogP14.69
Rot. Bonds6

About 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene

4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene (PubChem CID 138455798) has the molecular formula C54H47Cl and a molecular weight of 731.42 g/mol. Its IUPAC name is 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene.

Molecular Properties

Compound Name4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene
PubChem CID138455798
Molecular FormulaC54H47Cl
Molecular Weight731.42 g/mol
Exact Mass730.34
IUPAC Name4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene
SMILESCC1(C)c2ccccc2-c2ccc(C(CCc3ccc(-c4ccccc4)cc3)c3cc(Cl)c4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3ccccc3-5)cc21
InChIInChI=1S/C54H47Cl/c1-52(2)44-18-12-10-16-39(44)41-27-25-36(28-46(41)52)38(26-22-33-20-23-35(24-21-33)34-14-8-7-9-15-34)37-29-49-51(50(55)30-37)43-32-47-42(31-48(43)54(49,5)6)40-17-11-13-19-45(40)53(47,3)4/h7-21,23-25,27-32,38H,22,26H2,1-6H3
InChIKeyMKCXHRXBOBAYBA-UHFFFAOYSA-N
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.42
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethyl-4-phenylindeno[1,2-b]fluorene
CID 142541185
8-[1,2-bis(4-phenylphenyl)ethyl]-4-chloro-10,10,12,12-tetramethylindeno[2,1-b]fluorene
CID 138455800
4-chloro-6,6,12,12-tetramethyl-N,N-bis(4-phenylphenyl)indeno[1,2-b]fluoren-2-amine
CID 138455880
9,9-dimethyl-2-[1-(4-phenylphenyl)propyl]fluorene
CID 144810151
6-[4-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]phenyl]-3,3-dimethyl-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 144605658
10-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-5-naphthalen-2-ylnaphtho[2,1-b][1]benzofuran
CID 170301738
4'-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-1',2',6',7'-tetramethyl-9,9'-spirobi[fluorene]
CID 163289513
2-[4-[[4-(9,9-dimethylfluoren-2-yl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]-9,9-dimethylfluorene
CID 165167642
N-[4-[4-(1,3-diphenylpropyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 123648754
2-[(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethyl-7-phenylfluorene
CID 157190437
6,6,12,12-tetramethyl-2-N,2-N,4-N,4-N-tetrakis(4-phenylphenyl)indeno[1,2-b]fluorene-2,4-diamine
CID 138462000
ethane;1-ethyl-4-phenylbenzene;2,6,6,8,12,12-hexamethylindeno[1,2-b]fluorene;1-methyl-4-phenylbenzene;toluene;2,9,9-trimethylfluorene
CID 143843948

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene?
The IUPAC name of 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene (CID 138455798) is 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene.
What is the SMILES notation for 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene?
The canonical SMILES for 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene is CC1(C)c2ccccc2-c2ccc(C(CCc3ccc(-c4ccccc4)cc3)c3cc(Cl)c4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3ccccc3-5)cc21.
What is the InChIKey of 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene?
The InChIKey is MKCXHRXBOBAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47Cl/c1-52(2)44-18-12-10-16-39(44)41-27-25-36(28-46(41)52)38(26-22-33-20-23-35(24-21-33)34-14-8-7-9-15-34)37-29-49-51(50(55)30-37)43-32-47-42(31-48(43)54(49,5)6)40-17-11-13-19-45(40)53(47,3)4/h7-21,23-25,27-32,38H,22,26H2,1-6H3.
What are the key properties of 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene?
4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene has a molecular weight of 731.42 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethylindeno[1,2-b]fluorene is sourced from PubChem (CID 138455798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).