5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine

C33H29N — CID 139323065

IUPAC5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine
SMILESC=C/C=C\C(C)=C\c1ncc2ccccc2cccc(-c2ccc3c(c2)C=CC=CC3)c1C=C
InChIInChI=1S/C33H29N/c1-4-6-13-25(3)22-33-31(5-2)32(19-12-18-26-15-10-11-17-30(26)24-34-33)29-21-20-27-14-8-7-9-16-28(27)23-29/h4-13,15-24H,1-2,14H2,3H3/b13-6-,18-12+,19-12+,25-22+,26-18-,30-24-,32-19-,32-31+,33-31-,34-24+,34-33+
InChIKeyQTTGWOXOJYNFBN-LUQSANHOSA-N
MW439.60 g/mol
LogP8.94
Rot. Bonds5

About 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine

5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine (PubChem CID 139323065) has the molecular formula C33H29N and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine.

Molecular Properties

Compound Name5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine
PubChem CID139323065
Molecular FormulaC33H29N
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC Name5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine
SMILESC=C/C=C\C(C)=C\c1ncc2ccccc2cccc(-c2ccc3c(c2)C=CC=CC3)c1C=C
InChIInChI=1S/C33H29N/c1-4-6-13-25(3)22-33-31(5-2)32(19-12-18-26-15-10-11-17-30(26)24-34-33)29-21-20-27-14-8-7-9-16-28(27)23-29/h4-13,15-24H,1-2,14H2,3H3/b13-6-,18-12+,19-12+,25-22+,26-18-,30-24-,32-19-,32-31+,33-31-,34-24+,34-33+
InChIKeyQTTGWOXOJYNFBN-LUQSANHOSA-N
XLogP8.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine?
The IUPAC name of 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine (CID 139323065) is 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine.
What is the SMILES notation for 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine?
The canonical SMILES for 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine is C=C/C=C\C(C)=C\c1ncc2ccccc2cccc(-c2ccc3c(c2)C=CC=CC3)c1C=C.
What is the InChIKey of 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine?
The InChIKey is QTTGWOXOJYNFBN-LUQSANHOSA-N. The full InChI is InChI=1S/C33H29N/c1-4-6-13-25(3)22-33-31(5-2)32(19-12-18-26-15-10-11-17-30(26)24-34-33)29-21-20-27-14-8-7-9-16-28(27)23-29/h4-13,15-24H,1-2,14H2,3H3/b13-6-,18-12+,19-12+,25-22+,26-18-,30-24-,32-19-,32-31+,33-31-,34-24+,34-33+.
What are the key properties of 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine?
5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine has a molecular weight of 439.60 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine is sourced from PubChem (CID 139323065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).