3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole

C64H53N3 — CID 140902359

About 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole

3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole (PubChem CID 140902359) has the molecular formula C64H53N3 and a molecular weight of 864.15 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
• PubChem CID: 140902359
• Molecular Formula: C64H53N3
• Molecular Weight: 864.15 g/mol
• Exact Mass: 863.42
• IUPAC Name: 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc4cc(-c5ccccc5)ccc4c3)ccn2)c2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc(C(C)(C)C)cc3c2c1
• InChI: InChI=1S/C64H53N3/c1-63(2,3)52-37-54-55-38-53(64(4,5)6)40-57(60-36-51(43-21-14-9-15-22-43)35-58(66-60)50-24-16-23-44(33-50)41-17-10-7-11-18-41)62(55)67-61(54)56(39-52)59-34-49(29-30-65-59)48-28-27-46-31-45(25-26-47(46)32-48)42-19-12-8-13-20-42/h7-40,67H,1-6H3
• InChIKey: TXCZLWFOWBWWFI-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole?

The IUPAC name of 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole (CID 140902359) is 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole.

What is the SMILES notation for 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole?

The canonical SMILES for 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole is CC(C)(C)c1cc(-c2cc(-c3ccc4cc(-c5ccccc5)ccc4c3)ccn2)c2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc(C(C)(C)C)cc3c2c1.

What is the InChIKey of 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole?

The InChIKey is TXCZLWFOWBWWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53N3/c1-63(2,3)52-37-54-55-38-53(64(4,5)6)40-57(60-36-51(43-21-14-9-15-22-43)35-58(66-60)50-24-16-23-44(33-50)41-17-10-7-11-18-41)62(55)67-61(54)56(39-52)59-34-49(29-30-65-59)48-28-27-46-31-45(25-26-47(46)32-48)42-19-12-8-13-20-42/h7-40,67H,1-6H3.

What are the key properties of 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole?

3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole has a molecular weight of 864.15 g/mol, XLogP of 17.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole is sourced from PubChem (CID 140902359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).