4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole

C48H45N3S2 — CID 135250175

IUPAC4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole
SMILESCC1(C)N=C(c2cccc(-c3ccc4c(ccc5c6ccc(-c7cccc(C8=NC(C)(C)C(C)(C)S8)c7)cc6n(-c6ccccc6)c45)c3)c2)SC1(C)C
InChIInChI=1S/C48H45N3S2/c1-45(2)47(5,6)52-43(49-45)35-16-12-14-30(27-35)32-20-23-38-34(26-32)22-25-40-39-24-21-33(29-41(39)51(42(38)40)37-18-10-9-11-19-37)31-15-13-17-36(28-31)44-50-46(3,4)48(7,8)53-44/h9-29H,1-8H3
InChIKeyNHZLISFEEQTTMI-UHFFFAOYSA-N
MW728.04 g/mol
LogP13.37
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole

4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole (PubChem CID 135250175) has the molecular formula C48H45N3S2 and a molecular weight of 728.04 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole
PubChem CID135250175
Molecular FormulaC48H45N3S2
Molecular Weight728.04 g/mol
Exact Mass727.31
IUPAC Name4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole
SMILESCC1(C)N=C(c2cccc(-c3ccc4c(ccc5c6ccc(-c7cccc(C8=NC(C)(C)C(C)(C)S8)c7)cc6n(-c6ccccc6)c45)c3)c2)SC1(C)C
InChIInChI=1S/C48H45N3S2/c1-45(2)47(5,6)52-43(49-45)35-16-12-14-30(27-35)32-20-23-38-34(26-32)22-25-40-39-24-21-33(29-41(39)51(42(38)40)37-18-10-9-11-19-37)31-15-13-17-36(28-31)44-50-46(3,4)48(7,8)53-44/h9-29H,1-8H3
InChIKeyNHZLISFEEQTTMI-UHFFFAOYSA-N
XLogP13.37
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole (CID 135250175) is 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole is CC1(C)N=C(c2cccc(-c3ccc4c(ccc5c6ccc(-c7cccc(C8=NC(C)(C)C(C)(C)S8)c7)cc6n(-c6ccccc6)c45)c3)c2)SC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole?
The InChIKey is NHZLISFEEQTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N3S2/c1-45(2)47(5,6)52-43(49-45)35-16-12-14-30(27-35)32-20-23-38-34(26-32)22-25-40-39-24-21-33(29-41(39)51(42(38)40)37-18-10-9-11-19-37)31-15-13-17-36(28-31)44-50-46(3,4)48(7,8)53-44/h9-29H,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole?
4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole has a molecular weight of 728.04 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 135250175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).