(3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole

C44H45N3O — CID 170933913

About (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole

(3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole (PubChem CID 170933913) has the molecular formula C44H45N3O and a molecular weight of 631.86 g/mol. Its IUPAC name is (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole.

Molecular Properties

• Compound Name: (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole
• PubChem CID: 170933913
• Molecular Formula: C44H45N3O
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.36
• IUPAC Name: (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole
• SMILES: Cc1ccc2c(c1)C(C)(C)C[C@@H]1OC(c3cc(-n4c5ccccc5c5ccc(-c6cc(C(C)(C)C)ccn6)cc54)c(C)cc3C)=N[C@]21C
• InChI: InChI=1S/C44H45N3O/c1-26-14-17-34-35(20-26)43(7,8)25-40-44(34,9)46-41(48-40)33-24-38(28(3)21-27(33)2)47-37-13-11-10-12-31(37)32-16-15-29(22-39(32)47)36-23-30(18-19-45-36)42(4,5)6/h10-24,40H,25H2,1-9H3/t40-,44+/m0/s1
• InChIKey: HXIZKSJVZJATMC-UTXDEELTSA-N
• XLogP: 10.81
• TPSA: 39.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole?

The IUPAC name of (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole (CID 170933913) is (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole.

What is the SMILES notation for (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole?

The canonical SMILES for (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole is Cc1ccc2c(c1)C(C)(C)C[C@@H]1OC(c3cc(-n4c5ccccc5c5ccc(-c6cc(C(C)(C)C)ccn6)cc54)c(C)cc3C)=N[C@]21C.

What is the InChIKey of (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole?

The InChIKey is HXIZKSJVZJATMC-UTXDEELTSA-N. The full InChI is InChI=1S/C44H45N3O/c1-26-14-17-34-35(20-26)43(7,8)25-40-44(34,9)46-41(48-40)33-24-38(28(3)21-27(33)2)47-37-13-11-10-12-31(37)32-16-15-29(22-39(32)47)36-23-30(18-19-45-36)42(4,5)6/h10-24,40H,25H2,1-9H3/t40-,44+/m0/s1.

What are the key properties of (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole?

(3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole has a molecular weight of 631.86 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole is sourced from PubChem (CID 170933913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).