2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene

C52H40S — CID 102297463

IUPAC2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4cc5c(s4)-c4ccccc4C5(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C52H40S/c1-33-13-22-38(23-14-33)51(39-24-15-34(2)16-25-39)45-11-7-5-9-42(45)43-30-21-37(31-47(43)51)49-32-48-50(53-49)44-10-6-8-12-46(44)52(48,40-26-17-35(3)18-27-40)41-28-19-36(4)20-29-41/h5-32H,1-4H3
InChIKeySJMSLKVSZUQFDD-UHFFFAOYSA-N
MW696.96 g/mol
LogP13.37
Rot. Bonds5

About 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene

2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene (PubChem CID 102297463) has the molecular formula C52H40S and a molecular weight of 696.96 g/mol. Its IUPAC name is 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene.

Molecular Properties

Compound Name2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
PubChem CID102297463
Molecular FormulaC52H40S
Molecular Weight696.96 g/mol
Exact Mass696.29
IUPAC Name2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4cc5c(s4)-c4ccccc4C5(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C52H40S/c1-33-13-22-38(23-14-33)51(39-24-15-34(2)16-25-39)45-11-7-5-9-42(45)43-30-21-37(31-47(43)51)49-32-48-50(53-49)44-10-6-8-12-46(44)52(48,40-26-17-35(3)18-27-40)41-28-19-36(4)20-29-41/h5-32H,1-4H3
InChIKeySJMSLKVSZUQFDD-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
4-[2-(4-methylphenyl)-9-phenylfluoren-9-yl]phenol
CID 122651606
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
2-[9,9-bis(4-methylphenyl)-7-triphenylen-2-ylfluoren-2-yl]triphenylene
CID 58795241
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2-(7-iodonaphthalen-1-yl)-9,9-bis(4-methylphenyl)fluorene
CID 126546625
9-[4-(4-methylphenyl)phenyl]-2,7-dinaphthalen-2-yl-9-phenylfluorene
CID 58894843

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene?
The IUPAC name of 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene (CID 102297463) is 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene.
What is the SMILES notation for 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene?
The canonical SMILES for 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene is Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4cc5c(s4)-c4ccccc4C5(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1.
What is the InChIKey of 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene?
The InChIKey is SJMSLKVSZUQFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40S/c1-33-13-22-38(23-14-33)51(39-24-15-34(2)16-25-39)45-11-7-5-9-42(45)43-30-21-37(31-47(43)51)49-32-48-50(53-49)44-10-6-8-12-46(44)52(48,40-26-17-35(3)18-27-40)41-28-19-36(4)20-29-41/h5-32H,1-4H3.
What are the key properties of 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene?
2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene has a molecular weight of 696.96 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene is sourced from PubChem (CID 102297463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).