3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene

C44H38S — CID 144660569

IUPAC3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene
SMILESCc1c(-c2ccc(Sc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cccc1-c1ccc2c(c1C)-c1ccccc1C2(C)C
InChIInChI=1S/C44H38S/c1-27-32(14-11-15-33(27)34-24-25-40-42(28(34)2)37-13-8-10-17-39(37)43(40,3)4)29-18-20-30(21-19-29)45-31-22-23-36-35-12-7-9-16-38(35)44(5,6)41(36)26-31/h7-26H,1-6H3
InChIKeyKVEOVADDIPOZJH-UHFFFAOYSA-N
MW598.86 g/mol
LogP12.40
Rot. Bonds4

About 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene

3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene (PubChem CID 144660569) has the molecular formula C44H38S and a molecular weight of 598.86 g/mol. Its IUPAC name is 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene.

Molecular Properties

Compound Name3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene
PubChem CID144660569
Molecular FormulaC44H38S
Molecular Weight598.86 g/mol
Exact Mass598.27
IUPAC Name3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene
SMILESCc1c(-c2ccc(Sc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cccc1-c1ccc2c(c1C)-c1ccccc1C2(C)C
InChIInChI=1S/C44H38S/c1-27-32(14-11-15-33(27)34-24-25-40-42(28(34)2)37-13-8-10-17-39(37)43(40,3)4)29-18-20-30(21-19-29)45-31-22-23-36-35-12-7-9-16-38(35)44(5,6)41(36)26-31/h7-26H,1-6H3
InChIKeyKVEOVADDIPOZJH-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,9-dimethyl-2,7-bis[(4-methylphenyl)sulfanyl]fluorene
CID 51050761
2-(3-fluoro-2-methylphenyl)-9,9-dimethylfluorene
CID 90266642
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166825049
4-[2-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58986993
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-5-phenylfluoren-3-amine
CID 169039545
N-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 170215470
7,7,12,12-tetramethyl-9-[3-(10-phenylanthracen-9-yl)phenyl]indeno[1,2-c]fluorene
CID 158411932
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146239
9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]-3-phenylfluorene
CID 142294556
9,9,14,14-tetramethyl-6-(6-naphthalen-2-ylnaphthalen-2-yl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140710622

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene?
The IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene (CID 144660569) is 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene.
What is the SMILES notation for 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene?
The canonical SMILES for 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene is Cc1c(-c2ccc(Sc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cccc1-c1ccc2c(c1C)-c1ccccc1C2(C)C.
What is the InChIKey of 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene?
The InChIKey is KVEOVADDIPOZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38S/c1-27-32(14-11-15-33(27)34-24-25-40-42(28(34)2)37-13-8-10-17-39(37)43(40,3)4)29-18-20-30(21-19-29)45-31-22-23-36-35-12-7-9-16-38(35)44(5,6)41(36)26-31/h7-26H,1-6H3.
What are the key properties of 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene?
3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene has a molecular weight of 598.86 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(9,9-dimethylfluoren-2-yl)sulfanylphenyl]-2-methylphenyl]-4,9,9-trimethylfluorene is sourced from PubChem (CID 144660569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).