2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C57H54N4O — CID 162503437

About 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 162503437) has the molecular formula C57H54N4O and a molecular weight of 821.15 g/mol. Its IUPAC name is 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 162503437
• Molecular Formula: C57H54N4O
• Molecular Weight: 821.15 g/mol
• Exact Mass: 820.49
• IUPAC Name: 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[C@@H]3C2C2C=C[C@@H]3C2)c([2H])c1[2H]
• InChI: InChI=1S/C57H54N4O/c1-56(2,3)41-28-29-58-52(33-41)61-50-23-14-13-20-48(50)49-27-26-44(35-51(49)61)62-45-32-42(57(4,5)6)31-43(34-45)59-36-60(54-40-25-24-39(30-40)53(54)59)55-46(37-16-9-7-10-17-37)21-15-22-47(55)38-18-11-8-12-19-38/h7-29,31-35,39-40,53-54H,30,36H2,1-6H3/t39-,40?,53+,54?/m1/s1/i7D,8D,9D,10D,11D,12D,16D,17D,18D,19D
• InChIKey: QFWLTGVZOACSFD-PUIKWEIMSA-N
• XLogP: 14.13
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.15
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 162503437) is 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[C@@H]3C2C2C=C[C@@H]3C2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is QFWLTGVZOACSFD-PUIKWEIMSA-N. The full InChI is InChI=1S/C57H54N4O/c1-56(2,3)41-28-29-58-52(33-41)61-50-23-14-13-20-48(50)49-27-26-44(35-51(49)61)62-45-32-42(57(4,5)6)31-43(34-45)59-36-60(54-40-25-24-39(30-40)53(54)59)55-46(37-16-9-7-10-17-37)21-15-22-47(55)38-18-11-8-12-19-38/h7-29,31-35,39-40,53-54H,30,36H2,1-6H3/t39-,40?,53+,54?/m1/s1/i7D,8D,9D,10D,11D,12D,16D,17D,18D,19D.

What are the key properties of 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 821.15 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 162503437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).