3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole

C48H35NS — CID 123817492

About 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole

3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 123817492) has the molecular formula C48H35NS and a molecular weight of 657.88 g/mol. Its IUPAC name is 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole
• PubChem CID: 123817492
• Molecular Formula: C48H35NS
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.25
• IUPAC Name: 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole
• SMILES: C=CC=Cc1cc2ccccc2cc1C=C(C=C)C(C=Cc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccccc3c2c1)=CC=C
• InChI: InChI=1S/C48H35NS/c1-4-7-15-38-30-36-16-8-9-17-37(36)31-39(38)29-34(6-3)35(14-5-2)24-22-33-23-26-46-43(28-33)41-18-10-12-20-45(41)49(46)40-25-27-48-44(32-40)42-19-11-13-21-47(42)50-48/h4-32H,1-3H2
• InChIKey: YWOBQRORGCXXFT-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole?

The IUPAC name of 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole (CID 123817492) is 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole.

What is the SMILES notation for 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole?

The canonical SMILES for 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole is C=CC=Cc1cc2ccccc2cc1C=C(C=C)C(C=Cc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccccc3c2c1)=CC=C.

What is the InChIKey of 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole?

The InChIKey is YWOBQRORGCXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NS/c1-4-7-15-38-30-36-16-8-9-17-37(36)31-39(38)29-34(6-3)35(14-5-2)24-22-33-23-26-46-43(28-33)41-18-10-12-20-45(41)49(46)40-25-27-48-44(32-40)42-19-11-13-21-47(42)50-48/h4-32H,1-3H2.

What are the key properties of 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole?

3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 657.88 g/mol, XLogP of 13.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 123817492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).