(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene

C27H25I — CID 89176920

IUPAC(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene
SMILESC=C1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)c4ccccc34)ccc21
InChIInChI=1S/C27H25I/c1-18-9-5-6-10-19(2)27(3,4)25-17-20(13-14-21(18)25)22-15-16-26(28)24-12-8-7-11-23(22)24/h5-17,19H,1H2,2-4H3/b9-5-,10-6-
InChIKeyAHZWBFBWBZTDDN-OZDSWYPASA-N
MW476.40 g/mol
LogP8.16
Rot. Bonds1

About (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene

(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene (PubChem CID 89176920) has the molecular formula C27H25I and a molecular weight of 476.40 g/mol. Its IUPAC name is (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene.

Molecular Properties

Compound Name(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene
PubChem CID89176920
Molecular FormulaC27H25I
Molecular Weight476.40 g/mol
Exact Mass476.10
IUPAC Name(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene
SMILESC=C1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)c4ccccc34)ccc21
InChIInChI=1S/C27H25I/c1-18-9-5-6-10-19(2)27(3,4)25-17-20(13-14-21(18)25)22-15-16-26(28)24-12-8-7-11-23(22)24/h5-17,19H,1H2,2-4H3/b9-5-,10-6-
InChIKeyAHZWBFBWBZTDDN-OZDSWYPASA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene?
The IUPAC name of (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene (CID 89176920) is (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene.
What is the SMILES notation for (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene?
The canonical SMILES for (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene is C=C1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)c4ccccc34)ccc21.
What is the InChIKey of (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene?
The InChIKey is AHZWBFBWBZTDDN-OZDSWYPASA-N. The full InChI is InChI=1S/C27H25I/c1-18-9-5-6-10-19(2)27(3,4)25-17-20(13-14-21(18)25)22-15-16-26(28)24-12-8-7-11-23(22)24/h5-17,19H,1H2,2-4H3/b9-5-,10-6-.
What are the key properties of (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene?
(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene has a molecular weight of 476.40 g/mol, XLogP of 8.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene is sourced from PubChem (CID 89176920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).