7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

C45H30N4S — CID 166961463

IUPAC7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)=NC(c3ccc(-c4ccccc4)cc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-46-43(31-13-5-2-6-14-31)47-45(48-44)33-23-25-34(26-24-33)49-39-17-9-7-15-35(39)37-27-38-36-16-8-10-18-41(36)50-42(38)28-40(37)49/h1-28,44H,(H,46,47,48)
InChIKeyPWTLKIPDPDWRCN-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.31
Rot. Bonds5

About 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 166961463) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID166961463
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)=NC(c3ccc(-c4ccccc4)cc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-46-43(31-13-5-2-6-14-31)47-45(48-44)33-23-25-34(26-24-33)49-39-17-9-7-15-35(39)37-27-38-36-16-8-10-18-41(36)50-42(38)28-40(37)49/h1-28,44H,(H,46,47,48)
InChIKeyPWTLKIPDPDWRCN-UHFFFAOYSA-N
XLogP11.31
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165071133
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 137245379
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
14-[3-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170106111

Frequently Asked Questions

What is the IUPAC name of 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 166961463) is 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)=NC(c3ccc(-c4ccccc4)cc3)N2)cc1.
What is the InChIKey of 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is PWTLKIPDPDWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-46-43(31-13-5-2-6-14-31)47-45(48-44)33-23-25-34(26-24-33)49-39-17-9-7-15-35(39)37-27-38-36-16-8-10-18-41(36)50-42(38)28-40(37)49/h1-28,44H,(H,46,47,48).
What are the key properties of 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 658.83 g/mol, XLogP of 11.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 166961463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).