6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C45H28N4S — CID 171730146

IUPAC6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc(-c6ccccc6)c6c7ccccc7sc6c54)n3)cc2)cc1
InChIInChI=1S/C45H28N4S/c1-4-14-29(15-5-1)30-24-26-33(27-25-30)44-46-43(32-18-8-3-9-19-32)47-45(48-44)49-38-22-12-10-20-34(38)37-28-36(31-16-6-2-7-17-31)40-35-21-11-13-23-39(35)50-42(40)41(37)49/h1-28H
InChIKeyYBPFGRXYQKBDDA-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.00
Rot. Bonds5

About 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171730146) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID171730146
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc(-c6ccccc6)c6c7ccccc7sc6c54)n3)cc2)cc1
InChIInChI=1S/C45H28N4S/c1-4-14-29(15-5-1)30-24-26-33(27-25-30)44-46-43(32-18-8-3-9-19-32)47-45(48-44)49-38-22-12-10-20-34(38)37-28-36(31-16-6-2-7-17-31)40-35-21-11-13-23-39(35)50-42(40)41(37)49/h1-28H
InChIKeyYBPFGRXYQKBDDA-UHFFFAOYSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4-(1-phenyldibenzothiophen-3-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932975
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635110
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359106
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 155335491
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 170255379
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165508
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylcarbazole
CID 90077403
24-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593193
24-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 122548767

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 171730146) is 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc(-c6ccccc6)c6c7ccccc7sc6c54)n3)cc2)cc1.
What is the InChIKey of 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is YBPFGRXYQKBDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-4-14-29(15-5-1)30-24-26-33(27-25-30)44-46-43(32-18-8-3-9-19-32)47-45(48-44)49-38-22-12-10-20-34(38)37-28-36(31-16-6-2-7-17-31)40-35-21-11-13-23-39(35)50-42(40)41(37)49/h1-28H.
What are the key properties of 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 656.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171730146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).