2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C55H42N2S — CID 166902931

About 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166902931) has the molecular formula C55H42N2S and a molecular weight of 763.02 g/mol. Its IUPAC name is 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 166902931
• Molecular Formula: C55H42N2S
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.31
• IUPAC Name: 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1cc(-c2ccc(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cc2)ccc1C31CCCCC1
• InChI: InChI=1S/C55H42N2S/c1-54(2)45-17-9-7-15-40(45)43-33-48-44(32-47(43)54)42-31-39(27-28-46(42)55(48)29-11-4-12-30-55)36-21-19-34(20-22-36)35-23-25-38(26-24-35)52-56-51(37-13-5-3-6-14-37)50-41-16-8-10-18-49(41)58-53(50)57-52/h3,5-10,13-28,31-33H,4,11-12,29-30H2,1-2H3
• InChIKey: BZSNOPNQFFXKLG-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 166902931) is 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1cc(-c2ccc(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cc2)ccc1C31CCCCC1.

What is the InChIKey of 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is BZSNOPNQFFXKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2S/c1-54(2)45-17-9-7-15-40(45)43-33-48-44(32-47(43)54)42-31-39(27-28-46(42)55(48)29-11-4-12-30-55)36-21-19-34(20-22-36)35-23-25-38(26-24-35)52-56-51(37-13-5-3-6-14-37)50-41-16-8-10-18-49(41)58-53(50)57-52/h3,5-10,13-28,31-33H,4,11-12,29-30H2,1-2H3.

What are the key properties of 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 763.02 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166902931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).