2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine

C96H56N4O2S2 — CID 167126622

IUPAC2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2C(C=C1c1nc(-c3ccccc3)nc3c1sc1ccc(-c4ccc5c(c4)Oc4cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc7c6sc6ccccc67)ccc4C54c5ccccc5-c5c4ccc4ccccc54)cc13)Oc1ccccc1C21c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C96H56N4O2S2/c1-3-19-55(20-4-1)56-35-37-60(38-36-56)94-98-87(91-89(99-94)69-29-13-18-34-83(69)103-91)64-43-47-76-82(54-64)102-80-52-62(41-45-74(80)96(76)72-31-15-12-28-68(72)86-66-26-10-8-22-58(66)40-49-78(86)96)61-44-50-84-70(51-61)90-92(104-84)88(97-93(100-90)59-23-5-2-6-24-59)63-42-46-75-81(53-63)101-79-33-17-16-32-73(79)95(75)71-30-14-11-27-67(71)85-65-25-9-7-21-57(65)39-48-77(85)95/h1-54,75,81H
InChIKeyCKNIHQBTRIIRIW-UHFFFAOYSA-N
MW1361.66 g/mol
LogP24.46
Rot. Bonds6

About 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126622) has the molecular formula C96H56N4O2S2 and a molecular weight of 1361.66 g/mol. Its IUPAC name is 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126622
Molecular FormulaC96H56N4O2S2
Molecular Weight1361.66 g/mol
Exact Mass1360.38
IUPAC Name2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2C(C=C1c1nc(-c3ccccc3)nc3c1sc1ccc(-c4ccc5c(c4)Oc4cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc7c6sc6ccccc67)ccc4C54c5ccccc5-c5c4ccc4ccccc54)cc13)Oc1ccccc1C21c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C96H56N4O2S2/c1-3-19-55(20-4-1)56-35-37-60(38-36-56)94-98-87(91-89(99-94)69-29-13-18-34-83(69)103-91)64-43-47-76-82(54-64)102-80-52-62(41-45-74(80)96(76)72-31-15-12-28-68(72)86-66-26-10-8-22-58(66)40-49-78(86)96)61-44-50-84-70(51-61)90-92(104-84)88(97-93(100-90)59-23-5-2-6-24-59)63-42-46-75-81(53-63)101-79-33-17-16-32-73(79)95(75)71-30-14-11-27-67(71)85-65-25-9-7-21-57(65)39-48-77(85)95/h1-54,75,81H
InChIKeyCKNIHQBTRIIRIW-UHFFFAOYSA-N
XLogP24.46
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.66
LogP ≤ 524.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
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
2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126722
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126622) is 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2C(C=C1c1nc(-c3ccccc3)nc3c1sc1ccc(-c4ccc5c(c4)Oc4cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc7c6sc6ccccc67)ccc4C54c5ccccc5-c5c4ccc4ccccc54)cc13)Oc1ccccc1C21c2ccccc2-c2c1ccc1ccccc21.
What is the InChIKey of 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is CKNIHQBTRIIRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H56N4O2S2/c1-3-19-55(20-4-1)56-35-37-60(38-36-56)94-98-87(91-89(99-94)69-29-13-18-34-83(69)103-91)64-43-47-76-82(54-64)102-80-52-62(41-45-74(80)96(76)72-31-15-12-28-68(72)86-66-26-10-8-22-58(66)40-49-78(86)96)61-44-50-84-70(51-61)90-92(104-84)88(97-93(100-90)59-23-5-2-6-24-59)63-42-46-75-81(53-63)101-79-33-17-16-32-73(79)95(75)71-30-14-11-27-67(71)85-65-25-9-7-21-57(65)39-48-77(85)95/h1-54,75,81H.
What are the key properties of 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1361.66 g/mol, XLogP of 24.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).