4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene

C46H33Cl — CID 162349670

IUPAC4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4cc(Cl)c5ccc(-c6cccc7c6C(C)(C)c6ccccc6-7)c6ccc3c4c56)c21
InChIInChI=1S/C46H33Cl/c1-45(2)38-17-7-5-11-29(38)35-15-9-13-33(43(35)45)27-20-19-26-25-40(47)37-24-21-28(32-23-22-31(27)41(26)42(32)37)34-14-10-16-36-30-12-6-8-18-39(30)46(3,4)44(34)36/h5-25H,1-4H3
InChIKeyVBLTXZNBLYNHCT-UHFFFAOYSA-N
MW621.22 g/mol
LogP13.18
Rot. Bonds2

About 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene

4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene (PubChem CID 162349670) has the molecular formula C46H33Cl and a molecular weight of 621.22 g/mol. Its IUPAC name is 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene.

Molecular Properties

Compound Name4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene
PubChem CID162349670
Molecular FormulaC46H33Cl
Molecular Weight621.22 g/mol
Exact Mass620.23
IUPAC Name4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4cc(Cl)c5ccc(-c6cccc7c6C(C)(C)c6ccccc6-7)c6ccc3c4c56)c21
InChIInChI=1S/C46H33Cl/c1-45(2)38-17-7-5-11-29(38)35-15-9-13-33(43(35)45)27-20-19-26-25-40(47)37-24-21-28(32-23-22-31(27)41(26)42(32)37)34-14-10-16-36-30-12-6-8-18-39(30)46(3,4)44(34)36/h5-25H,1-4H3
InChIKeyVBLTXZNBLYNHCT-UHFFFAOYSA-N
XLogP13.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.22
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
7-chloro-1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylfluorene
CID 171439038
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
7,7,12,12-tetramethyl-10-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-10-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 156675148
5-(9,9-dimethylfluoren-1-yl)-8-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282310
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene?
The IUPAC name of 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene (CID 162349670) is 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene.
What is the SMILES notation for 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene?
The canonical SMILES for 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene is CC1(C)c2ccccc2-c2cccc(-c3ccc4cc(Cl)c5ccc(-c6cccc7c6C(C)(C)c6ccccc6-7)c6ccc3c4c56)c21.
What is the InChIKey of 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene?
The InChIKey is VBLTXZNBLYNHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33Cl/c1-45(2)38-17-7-5-11-29(38)35-15-9-13-33(43(35)45)27-20-19-26-25-40(47)37-24-21-28(32-23-22-31(27)41(26)42(32)37)34-14-10-16-36-30-12-6-8-18-39(30)46(3,4)44(34)36/h5-25H,1-4H3.
What are the key properties of 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene?
4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene has a molecular weight of 621.22 g/mol, XLogP of 13.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,8-bis(9,9-dimethylfluoren-1-yl)pyrene is sourced from PubChem (CID 162349670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).