9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole

C39H30N2 — CID 89161977

About 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole

9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole (PubChem CID 89161977) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole
• PubChem CID: 89161977
• Molecular Formula: C39H30N2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.24
• IUPAC Name: 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1c2ccccc2c(-n2c3c(c4ccccc42)CCC=C3)c2ccccc12
• InChI: InChI=1S/C39H30N2/c1-3-4-22-34-26(2)27-15-9-12-23-35(27)40(34)38-30-18-5-7-20-32(30)39(33-21-8-6-19-31(33)38)41-36-24-13-10-16-28(36)29-17-11-14-25-37(29)41/h3-10,12-16,18-25H,1,11,17H2,2H3/b22-4-
• InChIKey: DVLJKQNYXVOAGQ-OZDWGKQUSA-N
• XLogP: 10.35
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole?

The IUPAC name of 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole (CID 89161977) is 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole.

What is the SMILES notation for 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole?

The canonical SMILES for 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1c2ccccc2c(-n2c3c(c4ccccc42)CCC=C3)c2ccccc12.

What is the InChIKey of 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole?

The InChIKey is DVLJKQNYXVOAGQ-OZDWGKQUSA-N. The full InChI is InChI=1S/C39H30N2/c1-3-4-22-34-26(2)27-15-9-12-23-35(27)40(34)38-30-18-5-7-20-32(30)39(33-21-8-6-19-31(33)38)41-36-24-13-10-16-28(36)29-17-11-14-25-37(29)41/h3-10,12-16,18-25H,1,11,17H2,2H3/b22-4-.

What are the key properties of 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole?

9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole has a molecular weight of 526.68 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 89161977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).