5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]

C59H40N4S — CID 152823383

IUPAC5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]
SMILESCN1C(c2cccc(-n3c4ccccc4c4c5c(ccc43)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)c2)=NC(c2ccccc2)=NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H40N4S/c1-62-57(41-33-31-39(32-34-41)38-17-4-2-5-18-38)60-56(40-19-6-3-7-20-40)61-58(62)42-21-16-22-43(37-42)63-51-29-14-10-25-46(51)54-52(63)36-35-50-55(54)64-53-30-15-13-28-49(53)59(50)47-26-11-8-23-44(47)45-24-9-12-27-48(45)59/h2-37,57H,1H3
InChIKeySUIMVHUUKDVWLI-UHFFFAOYSA-N
MW837.06 g/mol
LogP14.12
Rot. Bonds5

About 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]

5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] (PubChem CID 152823383) has the molecular formula C59H40N4S and a molecular weight of 837.06 g/mol. Its IUPAC name is 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole].

Molecular Properties

Compound Name5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]
PubChem CID152823383
Molecular FormulaC59H40N4S
Molecular Weight837.06 g/mol
Exact Mass836.30
IUPAC Name5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]
SMILESCN1C(c2cccc(-n3c4ccccc4c4c5c(ccc43)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)c2)=NC(c2ccccc2)=NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H40N4S/c1-62-57(41-33-31-39(32-34-41)38-17-4-2-5-18-38)60-56(40-19-6-3-7-20-40)61-58(62)42-21-16-22-43(37-42)63-51-29-14-10-25-46(51)54-52(63)36-35-50-55(54)64-53-30-15-13-28-49(53)59(50)47-26-11-8-23-44(47)45-24-9-12-27-48(45)59/h2-37,57H,1H3
InChIKeySUIMVHUUKDVWLI-UHFFFAOYSA-N
XLogP14.12
TPSA32.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] with MolForge

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Related Compounds

9-[3-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]-2-(9-phenylfluoren-9-yl)carbazole
CID 118145242
12-[3-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 163972576
6-[3-[(2S)-1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl]phenyl]-2,3-diphenylthieno[3,2-c]carbazole
CID 118228656
7,7-dimethyl-5-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 163832485
3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
9-phenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698376
5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
CID 129022069
5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 134351716
5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 145314099
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-1-amine
CID 146333559
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698412

Frequently Asked Questions

What is the IUPAC name of 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]?
The IUPAC name of 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] (CID 152823383) is 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole].
What is the SMILES notation for 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]?
The canonical SMILES for 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] is CN1C(c2cccc(-n3c4ccccc4c4c5c(ccc43)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)c2)=NC(c2ccccc2)=NC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]?
The InChIKey is SUIMVHUUKDVWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4S/c1-62-57(41-33-31-39(32-34-41)38-17-4-2-5-18-38)60-56(40-19-6-3-7-20-40)61-58(62)42-21-16-22-43(37-42)63-51-29-14-10-25-46(51)54-52(63)36-35-50-55(54)64-53-30-15-13-28-49(53)59(50)47-26-11-8-23-44(47)45-24-9-12-27-48(45)59/h2-37,57H,1H3.
What are the key properties of 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]?
5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] has a molecular weight of 837.06 g/mol, XLogP of 14.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole] is sourced from PubChem (CID 152823383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).