3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole

C42H27N3S — CID 146533828

IUPAC3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole
SMILESc1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)ns3)cc2)cc1
InChIInChI=1S/C42H27N3S/c1-2-10-29(11-3-1)36-17-9-19-39-40(36)37-15-6-7-18-38(37)45(39)33-26-24-32(25-27-33)42-43-41(44-46-42)31-22-20-30(21-23-31)35-16-8-13-28-12-4-5-14-34(28)35/h1-27H
InChIKeyPXXIQOLTDKYOGT-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.46
Rot. Bonds5

About 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole

3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole (PubChem CID 146533828) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole
PubChem CID146533828
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole
SMILESc1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)ns3)cc2)cc1
InChIInChI=1S/C42H27N3S/c1-2-10-29(11-3-1)36-17-9-19-39-40(36)37-15-6-7-18-38(37)45(39)33-26-24-32(25-27-33)42-43-41(44-46-42)31-22-20-30(21-23-31)35-16-8-13-28-12-4-5-14-34(28)35/h1-27H
InChIKeyPXXIQOLTDKYOGT-UHFFFAOYSA-N
XLogP11.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146491338
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
9-(4-naphthalen-1-ylphenyl)-5-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139312614
9-phenyl-4-[4-[(4-phenylphenyl)methyl]phenyl]carbazole
CID 164569086
5-[4-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole;5-[4-[4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole
CID 162025172
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(7-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130351208
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130351461
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline
CID 146578337
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 176837765
9-[4,6-bis[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylcarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 161068654
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621051
9-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylcarbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-phenylcarbazole
CID 157305753

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole (CID 146533828) is 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole is c1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)ns3)cc2)cc1.
What is the InChIKey of 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole?
The InChIKey is PXXIQOLTDKYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c1-2-10-29(11-3-1)36-17-9-19-39-40(36)37-15-6-7-18-38(37)45(39)33-26-24-32(25-27-33)42-43-41(44-46-42)31-22-20-30(21-23-31)35-16-8-13-28-12-4-5-14-34(28)35/h1-27H.
What are the key properties of 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole?
3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole has a molecular weight of 605.77 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 146533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).