12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole

C57H35N5S — CID 155006720

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1
InChIInChI=1S/C57H35N5S/c1-4-15-36(16-5-1)39-27-29-45-43-23-10-12-25-49(43)61(51(45)34-39)42-28-30-46-48-32-31-47-44-24-11-13-26-50(44)62(53(47)54(48)63-52(46)35-42)41-22-14-21-40(33-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38/h1-35H
InChIKeyFYHMYSSGEKWLEJ-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.10
Rot. Bonds6

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 155006720) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID155006720
Molecular FormulaC57H35N5S
Molecular Weight822.01 g/mol
Exact Mass821.26
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1
InChIInChI=1S/C57H35N5S/c1-4-15-36(16-5-1)39-27-29-45-43-23-10-12-25-49(43)61(51(45)34-39)42-28-30-46-48-32-31-47-44-24-11-13-26-50(44)62(53(47)54(48)63-52(46)35-42)41-22-14-21-40(33-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38/h1-35H
InChIKeyFYHMYSSGEKWLEJ-UHFFFAOYSA-N
XLogP15.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163428513
12-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701832
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701847
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701915
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701777
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701651
9-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 174170365
2-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazole
CID 146179596
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380
9-[3-(4-phenylphenyl)phenyl]-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087271

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole (CID 155006720) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is FYHMYSSGEKWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-15-36(16-5-1)39-27-29-45-43-23-10-12-25-49(43)61(51(45)34-39)42-28-30-46-48-32-31-47-44-24-11-13-26-50(44)62(53(47)54(48)63-52(46)35-42)41-22-14-21-40(33-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38/h1-35H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 822.01 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 155006720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).