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

C57H35N5S — CID 171591812

IUPAC7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccc7c(sc8cccc(-n9c%10ccccc%10c%10ccccc%109)c87)c6n(-c6ccccc6)c5c4)n3)c2)cc1
InChIInChI=1S/C57H35N5S/c1-4-16-36(17-5-1)38-20-14-21-39(34-38)56-58-55(37-18-6-2-7-19-37)59-57(60-56)40-30-31-44-45-32-33-46-52-49(62-47-26-12-10-24-42(47)43-25-11-13-27-48(43)62)28-15-29-51(52)63-54(46)53(45)61(50(44)35-40)41-22-8-3-9-23-41/h1-35H
InChIKeyJDISCSTWQZKLKZ-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.10
Rot. Bonds6

About 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171591812) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID171591812
Molecular FormulaC57H35N5S
Molecular Weight822.01 g/mol
Exact Mass821.26
IUPAC Name7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccc7c(sc8cccc(-n9c%10ccccc%10c%10ccccc%109)c87)c6n(-c6ccccc6)c5c4)n3)c2)cc1
InChIInChI=1S/C57H35N5S/c1-4-16-36(17-5-1)38-20-14-21-39(34-38)56-58-55(37-18-6-2-7-19-37)59-57(60-56)40-30-31-44-45-32-33-46-52-49(62-47-26-12-10-24-42(47)43-25-11-13-27-48(43)62)28-15-29-51(52)63-54(46)53(45)61(50(44)35-40)41-22-8-3-9-23-41/h1-35H
InChIKeyJDISCSTWQZKLKZ-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

7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 171591706
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 171591426
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-phenyl-18-[2-[4-(3-phenylphenyl)-6-(4-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 162701605
1-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole
CID 168807757
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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
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
9-[4-[4-[4-[3-[4-(15-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-15-yl]carbazole
CID 166980361
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-[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-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380

Frequently Asked Questions

What is the IUPAC name of 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 171591812) is 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccc7c(sc8cccc(-n9c%10ccccc%10c%10ccccc%109)c87)c6n(-c6ccccc6)c5c4)n3)c2)cc1.
What is the InChIKey of 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is JDISCSTWQZKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-16-36(17-5-1)38-20-14-21-39(34-38)56-58-55(37-18-6-2-7-19-37)59-57(60-56)40-30-31-44-45-32-33-46-52-49(62-47-26-12-10-24-42(47)43-25-11-13-27-48(43)62)28-15-29-51(52)63-54(46)53(45)61(50(44)35-40)41-22-8-3-9-23-41/h1-35H.
What are the key properties of 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-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 7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171591812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).