2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C62H38N6S — CID 163440837

IUPAC2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1
InChIInChI=1S/C62H38N6S/c1-5-20-39(21-6-1)55-57-56(44-28-13-18-35-53(44)69-57)64-60(63-55)42-36-37-47-46(38-42)54-45(61-66-58(40-22-7-2-8-23-40)65-59(67-61)41-24-9-3-10-25-41)29-19-32-50(54)62(47)48-30-14-16-33-51(48)68(43-26-11-4-12-27-43)52-34-17-15-31-49(52)62/h1-38H
InChIKeyAYJYTLACRKYMQE-UHFFFAOYSA-N
MW899.10 g/mol
LogP15.51
Rot. Bonds6

About 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163440837) has the molecular formula C62H38N6S and a molecular weight of 899.10 g/mol. Its IUPAC name is 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163440837
Molecular FormulaC62H38N6S
Molecular Weight899.10 g/mol
Exact Mass898.29
IUPAC Name2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1
InChIInChI=1S/C62H38N6S/c1-5-20-39(21-6-1)55-57-56(44-28-13-18-35-53(44)69-57)64-60(63-55)42-36-37-47-46(38-42)54-45(61-66-58(40-22-7-2-8-23-40)65-59(67-61)41-24-9-3-10-25-41)29-19-32-50(54)62(47)48-30-14-16-33-51(48)68(43-26-11-4-12-27-43)52-34-17-15-31-49(52)62/h1-38H
InChIKeyAYJYTLACRKYMQE-UHFFFAOYSA-N
XLogP15.51
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 139499610
10-phenyl-4'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521151
4'-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521327
10-phenyl-3'-(9-phenylcarbazol-2-yl)-5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 153224438
4'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 146495788
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 159887373
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2,4-diphenyl-6-[7-(6-phenylpyridazin-3-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-1,3,5-triazine;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 160816404
2-dibenzothiophen-3-yl-4-phenyl-6-[4'-[7-(4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene]-4-yl]-1,3,5-triazine
CID 163446984

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163440837) is 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1.
What is the InChIKey of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AYJYTLACRKYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N6S/c1-5-20-39(21-6-1)55-57-56(44-28-13-18-35-53(44)69-57)64-60(63-55)42-36-37-47-46(38-42)54-45(61-66-58(40-22-7-2-8-23-40)65-59(67-61)41-24-9-3-10-25-41)29-19-32-50(54)62(47)48-30-14-16-33-51(48)68(43-26-11-4-12-27-43)52-34-17-15-31-49(52)62/h1-38H.
What are the key properties of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 899.10 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163440837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).