2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole

C51H41N — CID 154947405

About 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole

2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole (PubChem CID 154947405) has the molecular formula C51H41N and a molecular weight of 667.90 g/mol. Its IUPAC name is 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole
• PubChem CID: 154947405
• Molecular Formula: C51H41N
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.32
• IUPAC Name: 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole
• SMILES: CC1(C)c2ccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
• InChI: InChI=1S/C51H41N/c1-50(2)44-26-22-35(29-41(44)43-32-47-42(31-46(43)50)38-15-7-9-17-45(38)51(47)27-11-4-12-28-51)36-21-25-40-39-16-8-10-18-48(39)52(49(40)30-36)37-23-19-34(20-24-37)33-13-5-3-6-14-33/h3,5-10,13-26,29-32H,4,11-12,27-28H2,1-2H3
• InChIKey: FMJFBRVJXKDZPD-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole?

The IUPAC name of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole (CID 154947405) is 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole.

What is the SMILES notation for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole?

The canonical SMILES for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole is CC1(C)c2ccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.

What is the InChIKey of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole?

The InChIKey is FMJFBRVJXKDZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N/c1-50(2)44-26-22-35(29-41(44)43-32-47-42(31-46(43)50)38-15-7-9-17-45(38)51(47)27-11-4-12-28-51)36-21-25-40-39-16-8-10-18-48(39)52(49(40)30-36)37-23-19-34(20-24-37)33-13-5-3-6-14-33/h3,5-10,13-26,29-32H,4,11-12,27-28H2,1-2H3.

What are the key properties of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole?

2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole has a molecular weight of 667.90 g/mol, XLogP of 13.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 154947405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).